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

C27H25NO3 — CID 11911077

IUPAC(1S,2S,5S,6S)-6-[(4-methylphenyl)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)cc1
InChIInChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)/t22-,23-,24+,25+/m1/s1
InChIKeyNOCDKRIOXMJXFY-NGSHPTGOSA-N
MW411.50 g/mol
LogP5.39
Rot. Bonds5

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

(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11911077) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID11911077
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(1S,2S,5S,6S)-6-[(4-methylphenyl)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)cc1
InChIInChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)/t22-,23-,24+,25+/m1/s1
InChIKeyNOCDKRIOXMJXFY-NGSHPTGOSA-N
XLogP5.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.39
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,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
CID 11911074
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
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11943960
(1S,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905267
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
(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,3R,4R)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124896957

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 11911077) is (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S,5S,6S)-6-[(4-methylphenyl)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)cc1.
What is the InChIKey of (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NOCDKRIOXMJXFY-NGSHPTGOSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)/t22-,23-,24+,25+/m1/s1.
What are the key properties of (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11911077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).