2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C26H23NO3 — CID 5053577

IUPAC2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C26H23NO3/c28-25(27-20-14-8-3-9-15-20)23-21(18-10-4-1-5-11-18)16-17-22(24(23)26(29)30)19-12-6-2-7-13-19/h1-17,21-24H,(H,27,28)(H,29,30)
InChIKeyUTNTVHPWAVAQCT-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.08
Rot. Bonds5

About 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 5053577) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID5053577
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C26H23NO3/c28-25(27-20-14-8-3-9-15-20)23-21(18-10-4-1-5-11-18)16-17-22(24(23)26(29)30)19-12-6-2-7-13-19/h1-17,21-24H,(H,27,28)(H,29,30)
InChIKeyUTNTVHPWAVAQCT-UHFFFAOYSA-N
XLogP5.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.08
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

(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11943960
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
CID 11911074
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571

Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 5053577) is 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)Nc1ccccc1.
What is the InChIKey of 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UTNTVHPWAVAQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-25(27-20-14-8-3-9-15-20)23-21(18-10-4-1-5-11-18)16-17-22(24(23)26(29)30)19-12-6-2-7-13-19/h1-17,21-24H,(H,27,28)(H,29,30).
What are the key properties of 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5053577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).