[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate

C26H21N3O8 — CID 137099998

IUPAC[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate
SMILESCCOC(=O)C(C=NNC(=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)=C(O)c1ccccc1
InChIInChI=1S/C26H21N3O8/c1-2-36-26(33)22(23(30)17-7-4-3-5-8-17)16-27-28-24(31)18-11-13-21(14-12-18)37-25(32)19-9-6-10-20(15-19)29(34)35/h3-16,30H,2H2,1H3,(H,28,31)
InChIKeyIZWSFCVULWMVSA-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.06
Rot. Bonds9

About [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate

[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate (PubChem CID 137099998) has the molecular formula C26H21N3O8 and a molecular weight of 503.47 g/mol. Its IUPAC name is [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate
PubChem CID137099998
Molecular FormulaC26H21N3O8
Molecular Weight503.47 g/mol
Exact Mass503.13
IUPAC Name[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate
SMILESCCOC(=O)C(C=NNC(=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)=C(O)c1ccccc1
InChIInChI=1S/C26H21N3O8/c1-2-36-26(33)22(23(30)17-7-4-3-5-8-17)16-27-28-24(31)18-11-13-21(14-12-18)37-25(32)19-9-6-10-20(15-19)29(34)35/h3-16,30H,2H2,1H3,(H,28,31)
InChIKeyIZWSFCVULWMVSA-UHFFFAOYSA-N
XLogP4.06
TPSA157.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54678151
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3868279
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 2424474
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate (CID 137099998) is [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate is CCOC(=O)C(C=NNC(=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)=C(O)c1ccccc1.
What is the InChIKey of [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate?
The InChIKey is IZWSFCVULWMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O8/c1-2-36-26(33)22(23(30)17-7-4-3-5-8-17)16-27-28-24(31)18-11-13-21(14-12-18)37-25(32)19-9-6-10-20(15-19)29(34)35/h3-16,30H,2H2,1H3,(H,28,31).
What are the key properties of [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate?
[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate has a molecular weight of 503.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 137099998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).