1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide

C33H27BrN2O3 — CID 19133790

IUPAC1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(c1ccccc1)c1cc(Br)ccc1NC(=O)C1CC=CCC1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H27BrN2O3/c34-24-20-21-30(29(22-24)31(37)23-12-4-1-5-13-23)35-32(38)27-18-10-11-19-28(27)33(39)36(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,20-22,27-28H,18-19H2,(H,35,38)
InChIKeyKBIPCGDKFNBKSK-UHFFFAOYSA-N
MW579.49 g/mol
LogP7.57
Rot. Bonds7

About 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide

1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide (PubChem CID 19133790) has the molecular formula C33H27BrN2O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
PubChem CID19133790
Molecular FormulaC33H27BrN2O3
Molecular Weight579.49 g/mol
Exact Mass578.12
IUPAC Name1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(c1ccccc1)c1cc(Br)ccc1NC(=O)C1CC=CCC1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H27BrN2O3/c34-24-20-21-30(29(22-24)31(37)23-12-4-1-5-13-23)35-32(38)27-18-10-11-19-28(27)33(39)36(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,20-22,27-28H,18-19H2,(H,35,38)
InChIKeyKBIPCGDKFNBKSK-UHFFFAOYSA-N
XLogP7.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide with MolForge

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Related Compounds

2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873769
(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 1069252
N-(2-benzoyl-4-bromophenyl)naphthalene-2-carboxamide
CID 23941186
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
N-(2-benzoyl-4-methylphenyl)-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133594
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 23474978
(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6950935
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
N-(2-benzoyl-4-bromophenyl)-4-(dimethylsulfamoyl)benzamide
CID 1356278

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide (CID 19133790) is 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide is O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)C1CC=CCC1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is KBIPCGDKFNBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN2O3/c34-24-20-21-30(29(22-24)31(37)23-12-4-1-5-13-23)35-32(38)27-18-10-11-19-28(27)33(39)36(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-17,20-22,27-28H,18-19H2,(H,35,38).
What are the key properties of 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide?
1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 579.49 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 19133790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).