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

C27H24NO3- — CID 11911074

IUPAC(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
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)/p-1/t22-,23+,24-,25-/m0/s1
InChIKeyNOCDKRIOXMJXFY-NDBXHCKUSA-M
MW410.49 g/mol
LogP4.05
Rot. Bonds5

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

(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate (PubChem CID 11911074) has the molecular formula C27H24NO3- and a molecular weight of 410.49 g/mol. Its IUPAC name is (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
PubChem CID11911074
Molecular FormulaC27H24NO3-
Molecular Weight410.49 g/mol
Exact Mass410.18
IUPAC Name(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
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)/p-1/t22-,23+,24-,25-/m0/s1
InChIKeyNOCDKRIOXMJXFY-NDBXHCKUSA-M
XLogP4.05
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(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
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate (CID 11911074) is (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate 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,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate?
The InChIKey is NOCDKRIOXMJXFY-NDBXHCKUSA-M. 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)/p-1/t22-,23+,24-,25-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate?
(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11911074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).