5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid

C16H14N2O4 — CID 142866057

IUPAC5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
SMILESC=C/C(O)=C\C=C(/C)C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-3-12(19)6-4-10(2)15(20)18-14-7-5-11(9-17)8-13(14)16(21)22/h3-8,19H,1H2,2H3,(H,18,20)(H,21,22)/b10-4+,12-6+
InChIKeyMOKBKPGLCSXTCM-PHFXQHTASA-N
MW298.30 g/mol
LogP2.77
Rot. Bonds5

About 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid

5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid (PubChem CID 142866057) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
PubChem CID142866057
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
SMILESC=C/C(O)=C\C=C(/C)C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C16H14N2O4/c1-3-12(19)6-4-10(2)15(20)18-14-7-5-11(9-17)8-13(14)16(21)22/h3-8,19H,1H2,2H3,(H,18,20)(H,21,22)/b10-4+,12-6+
InChIKeyMOKBKPGLCSXTCM-PHFXQHTASA-N
XLogP2.77
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid (CID 142866057) is 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid is C=C/C(O)=C\C=C(/C)C(=O)Nc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid?
The InChIKey is MOKBKPGLCSXTCM-PHFXQHTASA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-12(19)6-4-10(2)15(20)18-14-7-5-11(9-17)8-13(14)16(21)22/h3-8,19H,1H2,2H3,(H,18,20)(H,21,22)/b10-4+,12-6+.
What are the key properties of 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid?
5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid is sourced from PubChem (CID 142866057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).