2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid

C21H21NO3 — CID 675823

IUPAC2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid
SMILESC=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-3-14-21(15-4-2,16-10-6-5-7-11-16)22-19(23)17-12-8-9-13-18(17)20(24)25/h3-13H,1-2,14-15H2,(H,22,23)(H,24,25)
InChIKeyOAWYRWUNWRRPGA-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.16
Rot. Bonds8

About 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid

2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid (PubChem CID 675823) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid
PubChem CID675823
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid
SMILESC=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-3-14-21(15-4-2,16-10-6-5-7-11-16)22-19(23)17-12-8-9-13-18(17)20(24)25/h3-13H,1-2,14-15H2,(H,22,23)(H,24,25)
InChIKeyOAWYRWUNWRRPGA-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ftaxilide
CID 71895
Phthalanilic acid
CID 78458
Phthalamic acid
CID 6957
3'-Methylphthalanilic acid
CID 6821
Kartogenin
CID 2826191
2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
CID 98770
N-(3,4-Xylyl)phthalamic acid
CID 295107
2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
Phthalamic acid, N-(p-fluorophenyl)-
CID 97259

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid (CID 675823) is 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid is C=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid?
The InChIKey is OAWYRWUNWRRPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-14-21(15-4-2,16-10-6-5-7-11-16)22-19(23)17-12-8-9-13-18(17)20(24)25/h3-13H,1-2,14-15H2,(H,22,23)(H,24,25).
What are the key properties of 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid?
2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylhepta-1,6-dien-4-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 675823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).