[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate

C31H38O2 — CID 21118875

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H38O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h11-22,24H,4-10,23H2,1-3H3/t24-/m0/s1
InChIKeyOFPKTMNHQRPVJW-DEOSSOPVSA-N
MW442.64 g/mol
LogP8.67
Rot. Bonds12

About [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate

[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate (PubChem CID 21118875) has the molecular formula C31H38O2 and a molecular weight of 442.64 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate
PubChem CID21118875
Molecular FormulaC31H38O2
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H38O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h11-22,24H,4-10,23H2,1-3H3/t24-/m0/s1
InChIKeyOFPKTMNHQRPVJW-DEOSSOPVSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate (CID 21118875) is [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate?
The InChIKey is OFPKTMNHQRPVJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h11-22,24H,4-10,23H2,1-3H3/t24-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate has a molecular weight of 442.64 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 21118875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).