3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

C25H20N2O4 — CID 35209489

IUPAC3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-17H,(H,26,28)(H,27,29)(H,30,31)/b15-11+,16-12+
InChIKeyYUYUFRIUVREIHQ-JOBJLJCHSA-N
MW412.45 g/mol
LogP4.69
Rot. Bonds7

About 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 35209489) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID35209489
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-17H,(H,26,28)(H,27,29)(H,30,31)/b15-11+,16-12+
InChIKeyYUYUFRIUVREIHQ-JOBJLJCHSA-N
XLogP4.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
CID 108766495
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
N-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 4248844
4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54192223

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 35209489) is 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is YUYUFRIUVREIHQ-JOBJLJCHSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h1-17H,(H,26,28)(H,27,29)(H,30,31)/b15-11+,16-12+.
What are the key properties of 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 35209489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).