(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

C31H38O3 — CID 619719

IUPAC(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H38O3/c1-4-6-7-8-9-22-33-29-18-20-30(21-19-29)34-31(32)28-16-14-27(15-17-28)26-12-10-25(11-13-26)23-24(3)5-2/h10-21,24H,4-9,22-23H2,1-3H3
InChIKeyOHTYIECDHIGMOE-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.51
Rot. Bonds13

About (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (PubChem CID 619719) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
PubChem CID619719
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H38O3/c1-4-6-7-8-9-22-33-29-18-20-30(21-19-29)34-31(32)28-16-14-27(15-17-28)26-12-10-25(11-13-26)23-24(3)5-2/h10-21,24H,4-9,22-23H2,1-3H3
InChIKeyOHTYIECDHIGMOE-UHFFFAOYSA-N
XLogP8.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate 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

(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The IUPAC name of (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (CID 619719) is (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.
What is the SMILES notation for (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The canonical SMILES for (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is CCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1.
What is the InChIKey of (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The InChIKey is OHTYIECDHIGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O3/c1-4-6-7-8-9-22-33-29-18-20-30(21-19-29)34-31(32)28-16-14-27(15-17-28)26-12-10-25(11-13-26)23-24(3)5-2/h10-21,24H,4-9,22-23H2,1-3H3.
What are the key properties of (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate has a molecular weight of 458.64 g/mol, XLogP of 8.51, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is sourced from PubChem (CID 619719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).