(3,4-dimethylphenyl) 4-butylbenzoate

C19H22O2 — CID 91723742

IUPAC(3,4-dimethylphenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H22O2/c1-4-5-6-16-8-10-17(11-9-16)19(20)21-18-12-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3
InChIKeyPMRFMZKKPGHWQM-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.87
Rot. Bonds5

About (3,4-dimethylphenyl) 4-butylbenzoate

(3,4-dimethylphenyl) 4-butylbenzoate (PubChem CID 91723742) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-butylbenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-butylbenzoate
PubChem CID91723742
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(3,4-dimethylphenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H22O2/c1-4-5-6-16-8-10-17(11-9-16)19(20)21-18-12-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3
InChIKeyPMRFMZKKPGHWQM-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
naphthalen-2-yl 4-butylbenzoate
CID 532284
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
CID 19972182

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-butylbenzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-butylbenzoate (CID 91723742) is (3,4-dimethylphenyl) 4-butylbenzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-butylbenzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 4-butylbenzoate?
The InChIKey is PMRFMZKKPGHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-4-5-6-16-8-10-17(11-9-16)19(20)21-18-12-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 4-butylbenzoate?
(3,4-dimethylphenyl) 4-butylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-butylbenzoate is sourced from PubChem (CID 91723742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).