KABJBCXRECTLLG-UHFFFAOYSA-N

1 2D Structure

KABJBCXRECTLLG-UHFFFAOYSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(Z)-3-[(3-aminophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/C25H21NO6.Na/c1-30-19-8-5-16(6-9-19)24(27)20(12-15-3-2-4-18(26)11-15)23(25(28)29)17-7-10-21-22(13-17)32-14-31-21;/h2-11,13H,12,14,26H2,1H3,(H,28,29);/q;+1/p-1/b23-20-;

2.1.3 InChI Key

JRIKROJLCVYKTO-QTXBERLJSA-M

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=C(C=C2)OCO3)C(=O)[O-])CC4=CC(=CC=C4)N.[Na+]

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)[O-])/CC4=CC(=CC=C4)N.[Na+]

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₀NNaO₆
Molecular Weight	453.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	453.11883164 g/mol
Monoisotopic Mass	453.11883164 g/mol
Topological Polar Surface Area	111 A^2
Heavy Atom Count	33
Formal Charge	0
Complexity	708
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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KABJBCXRECTLLG-UHFFFAOYSA-N

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