3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid

C25H20N2O4 — CID 2270660

IUPAC3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b11-7+,22-16-
InChIKeyMBAWBYVTCDXOIY-FUUAZDAISA-N
MW412.45 g/mol
LogP4.35
Rot. Bonds7

About 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid

3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (PubChem CID 2270660) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
PubChem CID2270660
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b11-7+,22-16-
InChIKeyMBAWBYVTCDXOIY-FUUAZDAISA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzamide
CID 3118289
N-[(2Z,4Z)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2232702

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (CID 2270660) is 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The InChIKey is MBAWBYVTCDXOIY-FUUAZDAISA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b11-7+,22-16-.
What are the key properties of 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 2270660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).