[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate

C28H24BrNO4 — CID 1216677

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrNO4/c29-21-17-15-20(16-18-21)26(31)19-34-28(33)25-14-8-7-13-24(25)27(32)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-12,15-18,24-25H,13-14,19H2/t24-,25+/m0/s1
InChIKeyBAWRHDSCPIXUTK-LOSJGSFVSA-N
MW518.41 g/mol
LogP6.12
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 1216677) has the molecular formula C28H24BrNO4 and a molecular weight of 518.41 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID1216677
Molecular FormulaC28H24BrNO4
Molecular Weight518.41 g/mol
Exact Mass517.09
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrNO4/c29-21-17-15-20(16-18-21)26(31)19-34-28(33)25-14-8-7-13-24(25)27(32)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-12,15-18,24-25H,13-14,19H2/t24-,25+/m0/s1
InChIKeyBAWRHDSCPIXUTK-LOSJGSFVSA-N
XLogP6.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 1216677) is [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BAWRHDSCPIXUTK-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H24BrNO4/c29-21-17-15-20(16-18-21)26(31)19-34-28(33)25-14-8-7-13-24(25)27(32)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-12,15-18,24-25H,13-14,19H2/t24-,25+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (1R,6S)-6-(diphenylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).