2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid

C16H13N3O4 — CID 54407635

IUPAC2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
SMILESN#CC(=CC=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O
InChIInChI=1S/C16H13N3O4/c17-9-13(16(22)23)5-3-1-2-4-12-6-7-14(18-10-20)8-15(12)19-11-21/h1-8,10-11H,(H,18,20)(H,19,21)(H,22,23)
InChIKeyVRVPWBSRJPIFGI-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.93
Rot. Bonds8

About 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid

2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid (PubChem CID 54407635) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
PubChem CID54407635
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
SMILESN#CC(=CC=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O
InChIInChI=1S/C16H13N3O4/c17-9-13(16(22)23)5-3-1-2-4-12-6-7-14(18-10-20)8-15(12)19-11-21/h1-8,10-11H,(H,18,20)(H,19,21)(H,22,23)
InChIKeyVRVPWBSRJPIFGI-UHFFFAOYSA-N
XLogP1.93
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid (CID 54407635) is 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid is N#CC(=CC=CC=Cc1ccc(NC=O)cc1NC=O)C(=O)O.
What is the InChIKey of 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid?
The InChIKey is VRVPWBSRJPIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-9-13(16(22)23)5-3-1-2-4-12-6-7-14(18-10-20)8-15(12)19-11-21/h1-8,10-11H,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid?
2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 54407635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).