(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C28H27NO3 — CID 11943960

IUPAC(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H](c3ccccc3)C=C[C@H]2c2ccccc2)cc1C
InChIInChI=1S/C28H27NO3/c1-18-13-14-22(17-19(18)2)29-27(30)25-23(20-9-5-3-6-10-20)15-16-24(26(25)28(31)32)21-11-7-4-8-12-21/h3-17,23-26H,1-2H3,(H,29,30)(H,31,32)/t23-,24+,25+,26-/m0/s1
InChIKeyPSFJYEHLBFZVHQ-QUMGSSFMSA-N
MW425.53 g/mol
LogP5.70
Rot. Bonds5

About (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11943960) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID11943960
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H](c3ccccc3)C=C[C@H]2c2ccccc2)cc1C
InChIInChI=1S/C28H27NO3/c1-18-13-14-22(17-19(18)2)29-27(30)25-23(20-9-5-3-6-10-20)15-16-24(26(25)28(31)32)21-11-7-4-8-12-21/h3-17,23-26H,1-2H3,(H,29,30)(H,31,32)/t23-,24+,25+,26-/m0/s1
InChIKeyPSFJYEHLBFZVHQ-QUMGSSFMSA-N
XLogP5.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422
N-(3,4-dimethylphenyl)-7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 2893058
(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
CID 11911074
(1S,2S,4R,5S,6R,7R)-7-[(3,4-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718232
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
(1S,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905267

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 11943960) is (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H](c3ccccc3)C=C[C@H]2c2ccccc2)cc1C.
What is the InChIKey of (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PSFJYEHLBFZVHQ-QUMGSSFMSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-13-14-22(17-19(18)2)29-27(30)25-23(20-9-5-3-6-10-20)15-16-24(26(25)28(31)32)21-11-7-4-8-12-21/h3-17,23-26H,1-2H3,(H,29,30)(H,31,32)/t23-,24+,25+,26-/m0/s1.
What are the key properties of (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11943960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).