(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C24H19N3O8 — CID 57328940

IUPAC(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc([N+](=O)[O-])c2)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H19N3O8/c28-22(13-23(29)24(30)31)18-6-3-7-19(12-18)25(14-16-4-1-8-20(10-16)26(32)33)15-17-5-2-9-21(11-17)27(34)35/h1-13,28H,14-15H2,(H,30,31)/b22-13-
InChIKeyYTRSJWLXPITINN-XKZIYDEJSA-N
MW477.43 g/mol
LogP4.26
Rot. Bonds10

About (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 57328940) has the molecular formula C24H19N3O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID57328940
Molecular FormulaC24H19N3O8
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Name(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc([N+](=O)[O-])c2)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H19N3O8/c28-22(13-23(29)24(30)31)18-6-3-7-19(12-18)25(14-16-4-1-8-20(10-16)26(32)33)15-17-5-2-9-21(11-17)27(34)35/h1-13,28H,14-15H2,(H,30,31)/b22-13-
InChIKeyYTRSJWLXPITINN-XKZIYDEJSA-N
XLogP4.26
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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sodium 2-(3-nitrophenyl)acetate
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4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid
CID 139270159
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CID 174564688
5-[[(3-fluorophenyl)methyl-[(3-nitrophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750665
3-nitro-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
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2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 57328940) is (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc([N+](=O)[O-])c2)Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YTRSJWLXPITINN-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19N3O8/c28-22(13-23(29)24(30)31)18-6-3-7-19(12-18)25(14-16-4-1-8-20(10-16)26(32)33)15-17-5-2-9-21(11-17)27(34)35/h1-13,28H,14-15H2,(H,30,31)/b22-13-.
What are the key properties of (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 477.43 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 57328940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).