4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid

C25H18N2O2 — CID 87282493

IUPAC4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid
SMILESN#CC=CC(C=CC(=O)O)=C(C=Cc1ccccc1)c1ccccc1C=CC#N
InChIInChI=1S/C25H18N2O2/c26-18-6-11-21-10-4-5-13-23(21)24(16-14-20-8-2-1-3-9-20)22(12-7-19-27)15-17-25(28)29/h1-17H,(H,28,29)
InChIKeyOLSYAWQMVAANAC-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.41
Rot. Bonds7

About 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid

4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid (PubChem CID 87282493) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid
PubChem CID87282493
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid
SMILESN#CC=CC(C=CC(=O)O)=C(C=Cc1ccccc1)c1ccccc1C=CC#N
InChIInChI=1S/C25H18N2O2/c26-18-6-11-21-10-4-5-13-23(21)24(16-14-20-8-2-1-3-9-20)22(12-7-19-27)15-17-25(28)29/h1-17H,(H,28,29)
InChIKeyOLSYAWQMVAANAC-UHFFFAOYSA-N
XLogP5.41
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-cyanoethenyl)benzamide
CID 131884772
7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)
CID 173127822
(Z)-3-phenylprop-2-enoic acid
CID 5372954
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile
CID 173449611
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
1,4,6-triphenylhexa-1,3,5-trien-3-ylbenzene
CID 54123329
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid?
The IUPAC name of 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid (CID 87282493) is 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid.
What is the SMILES notation for 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid?
The canonical SMILES for 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid is N#CC=CC(C=CC(=O)O)=C(C=Cc1ccccc1)c1ccccc1C=CC#N.
What is the InChIKey of 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid?
The InChIKey is OLSYAWQMVAANAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c26-18-6-11-21-10-4-5-13-23(21)24(16-14-20-8-2-1-3-9-20)22(12-7-19-27)15-17-25(28)29/h1-17H,(H,28,29).
What are the key properties of 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid?
4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid has a molecular weight of 378.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 87282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).