(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate

C31H38O3 — CID 69334519

IUPAC(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
SMILESCCCCc1cccc(OC(=O)Oc2ccccc2-c2ccccc2CC(C)C)c1CCCC
InChIInChI=1S/C31H38O3/c1-5-7-14-24-16-13-21-29(27(24)17-8-6-2)33-31(32)34-30-20-12-11-19-28(30)26-18-10-9-15-25(26)22-23(3)4/h9-13,15-16,18-21,23H,5-8,14,17,22H2,1-4H3
InChIKeyADIJDTQSELQWJH-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.82
Rot. Bonds11

About (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate

(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate (PubChem CID 69334519) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate.

Molecular Properties

Compound Name(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
PubChem CID69334519
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
SMILESCCCCc1cccc(OC(=O)Oc2ccccc2-c2ccccc2CC(C)C)c1CCCC
InChIInChI=1S/C31H38O3/c1-5-7-14-24-16-13-21-29(27(24)17-8-6-2)33-31(32)34-30-20-12-11-19-28(30)26-18-10-9-15-25(26)22-23(3)4/h9-13,15-16,18-21,23H,5-8,14,17,22H2,1-4H3
InChIKeyADIJDTQSELQWJH-UHFFFAOYSA-N
XLogP8.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate 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

bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-dibutylphenyl) 1-phenylpentyl carbonate
CID 67178620
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
CID 139767424
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
CID 126566862

Frequently Asked Questions

What is the IUPAC name of (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate?
The IUPAC name of (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate (CID 69334519) is (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate.
What is the SMILES notation for (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate?
The canonical SMILES for (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate is CCCCc1cccc(OC(=O)Oc2ccccc2-c2ccccc2CC(C)C)c1CCCC.
What is the InChIKey of (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate?
The InChIKey is ADIJDTQSELQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O3/c1-5-7-14-24-16-13-21-29(27(24)17-8-6-2)33-31(32)34-30-20-12-11-19-28(30)26-18-10-9-15-25(26)22-23(3)4/h9-13,15-16,18-21,23H,5-8,14,17,22H2,1-4H3.
What are the key properties of (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate?
(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate has a molecular weight of 458.64 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate is sourced from PubChem (CID 69334519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).