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

C25H19BrN2O4 — CID 1352103

IUPAC4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C25H19BrN2O4/c26-21-11-5-4-10-20(21)23(29)28-22(12-6-9-17-7-2-1-3-8-17)24(30)27-19-15-13-18(14-16-19)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b9-6+,22-12+
InChIKeyDLIGABDHBLZUFN-OGMQXUJQSA-N
MW491.34 g/mol
LogP5.11
Rot. Bonds7

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

4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (PubChem CID 1352103) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
PubChem CID1352103
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C25H19BrN2O4/c26-21-11-5-4-10-20(21)23(29)28-22(12-6-9-17-7-2-1-3-8-17)24(30)27-19-15-13-18(14-16-19)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b9-6+,22-12+
InChIKeyDLIGABDHBLZUFN-OGMQXUJQSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid (CID 1352103) is 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2E,4E)-2-[(2-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)c1ccccc1Br.
What is the InChIKey of 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
The InChIKey is DLIGABDHBLZUFN-OGMQXUJQSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c26-21-11-5-4-10-20(21)23(29)28-22(12-6-9-17-7-2-1-3-8-17)24(30)27-19-15-13-18(14-16-19)25(31)32/h1-16H,(H,27,30)(H,28,29)(H,31,32)/b9-6+,22-12+.
What are the key properties of 4-[[(2E,4E)-2-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid?
4-[[(2E,4E)-2-[(2-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-[(2-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 1352103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).