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

C25H19BrN2O4 — CID 6352024

IUPAC4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C25H19BrN2O4/c26-20-10-5-9-19(16-20)23(29)28-22(11-4-8-17-6-2-1-3-7-17)24(30)27-21-14-12-18(13-15-21)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b8-4+,22-11+
InChIKeyYMVCQWCOYDEEDS-KSWJTFLNSA-N
MW491.34 g/mol
LogP5.11
Rot. Bonds7

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

4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (PubChem CID 6352024) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
PubChem CID6352024
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C25H19BrN2O4/c26-20-10-5-9-19(16-20)23(29)28-22(11-4-8-17-6-2-1-3-7-17)24(30)27-21-14-12-18(13-15-21)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b8-4+,22-11+
InChIKeyYMVCQWCOYDEEDS-KSWJTFLNSA-N
XLogP5.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.11
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]benzoic acid
CID 2270660
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
CID 40795952
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
CID 175509776
4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
CID 3459016
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22787855
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787818
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (CID 6352024) is 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The InChIKey is YMVCQWCOYDEEDS-KSWJTFLNSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c26-20-10-5-9-19(16-20)23(29)28-22(11-4-8-17-6-2-1-3-7-17)24(30)27-21-14-12-18(13-15-21)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b8-4+,22-11+.
What are the key properties of 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid has a molecular weight of 491.34 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 6352024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).