2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid

C14H11N3O4 — CID 54053428

IUPAC2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O
InChIInChI=1S/C14H11N3O4/c15-7-11(14(20)21)3-1-2-10-4-5-12(16-8-18)6-13(10)17-9-19/h1-6,8-9H,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLUNWBFLOELOCEQ-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.37
Rot. Bonds7

About 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid

2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid (PubChem CID 54053428) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid
PubChem CID54053428
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid
SMILESN#CC(=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O
InChIInChI=1S/C14H11N3O4/c15-7-11(14(20)21)3-1-2-10-4-5-12(16-8-18)6-13(10)17-9-19/h1-6,8-9H,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLUNWBFLOELOCEQ-UHFFFAOYSA-N
XLogP1.37
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
CID 54407635
2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
CID 54059174
(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
CID 19772717
(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
CID 88907108
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
3-[2,4-bis(butanoylamino)phenyl]-2-cyanoprop-2-enoic acid
CID 54105226
2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
CID 54267991
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
CID 177444686
(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid
CID 88907107
(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
CID 19772703
(2E,4E)-2-cyano-5-(1-ethylpyrrol-2-yl)penta-2,4-dienoic acid
CID 19772799

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid (CID 54053428) is 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid is N#CC(=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O.
What is the InChIKey of 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid?
The InChIKey is LUNWBFLOELOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-7-11(14(20)21)3-1-2-10-4-5-12(16-8-18)6-13(10)17-9-19/h1-6,8-9H,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid?
2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 54053428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).