benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate

C27H28BrNO4 — CID 122368657

IUPACbenzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate
SMILESCCCCCC(=O)[C@]1(C#N)CC(C(=O)OCc2ccccc2)=C(O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H28BrNO4/c1-2-3-5-10-25(31)27(18-29)16-22(26(32)33-17-19-8-6-4-7-9-19)24(30)15-23(27)20-11-13-21(28)14-12-20/h4,6-9,11-14,23,30H,2-3,5,10,15-17H2,1H3/t23-,27-/m0/s1
InChIKeyQPRXVXSPZSJDGE-HOFKKMOUSA-N
MW510.43 g/mol
LogP6.54
Rot. Bonds9

About benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate

benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate (PubChem CID 122368657) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate
PubChem CID122368657
Molecular FormulaC27H28BrNO4
Molecular Weight510.43 g/mol
Exact Mass509.12
IUPAC Namebenzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate
SMILESCCCCCC(=O)[C@]1(C#N)CC(C(=O)OCc2ccccc2)=C(O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H28BrNO4/c1-2-3-5-10-25(31)27(18-29)16-22(26(32)33-17-19-8-6-4-7-9-19)24(30)15-23(27)20-11-13-21(28)14-12-20/h4,6-9,11-14,23,30H,2-3,5,10,15-17H2,1H3/t23-,27-/m0/s1
InChIKeyQPRXVXSPZSJDGE-HOFKKMOUSA-N
XLogP6.54
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 122368656
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl 2-oxodecanoate
CID 18370296
benzyl heptadecanoate
CID 522569
benzyl 4-bromobenzoate
CID 603177
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103061
dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate
CID 102129996
benzyl (8R,8aR)-8-benzoyl-8-cyano-7,8a-dihydro-5H-cyclopenta[a]pyrrolizine-6-carboxylate
CID 134952905
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate (CID 122368657) is benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate is CCCCCC(=O)[C@]1(C#N)CC(C(=O)OCc2ccccc2)=C(O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is QPRXVXSPZSJDGE-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-2-3-5-10-25(31)27(18-29)16-22(26(32)33-17-19-8-6-4-7-9-19)24(30)15-23(27)20-11-13-21(28)14-12-20/h4,6-9,11-14,23,30H,2-3,5,10,15-17H2,1H3/t23-,27-/m0/s1.
What are the key properties of benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate?
benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 122368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).