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

C26H22BrNO3 — CID 124780827

IUPAC(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccc(Br)cc1)[C@@H]1[C@H](C(=O)O)[C@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C26H22BrNO3/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(30)31)18-9-5-2-6-10-18/h1-16,21-24H,(H,28,29)(H,30,31)/t21-,22-,23-,24+/m0/s1
InChIKeyUDZMUZLAPFJGPK-NEWJYFPISA-N
MW476.37 g/mol
LogP5.84
Rot. Bonds5

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

(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 124780827) has the molecular formula C26H22BrNO3 and a molecular weight of 476.37 g/mol. Its IUPAC name is (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID124780827
Molecular FormulaC26H22BrNO3
Molecular Weight476.37 g/mol
Exact Mass475.08
IUPAC Name(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccc(Br)cc1)[C@@H]1[C@H](C(=O)O)[C@H](c2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C26H22BrNO3/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(30)31)18-9-5-2-6-10-18/h1-16,21-24H,(H,28,29)(H,30,31)/t21-,22-,23-,24+/m0/s1
InChIKeyUDZMUZLAPFJGPK-NEWJYFPISA-N
XLogP5.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.84
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

2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11943960
(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
CID 11911074
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
6-[(3-methoxyphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 3104487
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
(1S,2R,5S,6S)-6-[(2,3-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 26802422
(1S,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905267
N-(4-bromophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 2827348
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 124780827) is (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H](C(=O)O)[C@H](c2ccccc2)C=C[C@H]1c1ccccc1.
What is the InChIKey of (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UDZMUZLAPFJGPK-NEWJYFPISA-N. The full InChI is InChI=1S/C26H22BrNO3/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(30)31)18-9-5-2-6-10-18/h1-16,21-24H,(H,28,29)(H,30,31)/t21-,22-,23-,24+/m0/s1.
What are the key properties of (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 476.37 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 124780827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).