methyl 4-butoxy-2-(2-methylphenyl)benzoate

C19H22O3 — CID 139771963

IUPACmethyl 4-butoxy-2-(2-methylphenyl)benzoate
SMILESCCCCOc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C19H22O3/c1-4-5-12-22-15-10-11-17(19(20)21-3)18(13-15)16-9-7-6-8-14(16)2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyQPPUHHFQVQYWOB-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.63
Rot. Bonds6

About methyl 4-butoxy-2-(2-methylphenyl)benzoate

methyl 4-butoxy-2-(2-methylphenyl)benzoate (PubChem CID 139771963) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-butoxy-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-butoxy-2-(2-methylphenyl)benzoate
PubChem CID139771963
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 4-butoxy-2-(2-methylphenyl)benzoate
SMILESCCCCOc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C19H22O3/c1-4-5-12-22-15-10-11-17(19(20)21-3)18(13-15)16-9-7-6-8-14(16)2/h6-11,13H,4-5,12H2,1-3H3
InChIKeyQPPUHHFQVQYWOB-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
CID 20699864
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-butoxy-2-(2-methylphenyl)benzoate (CID 139771963) is methyl 4-butoxy-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-butoxy-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-butoxy-2-(2-methylphenyl)benzoate is CCCCOc1ccc(C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 4-butoxy-2-(2-methylphenyl)benzoate?
The InChIKey is QPPUHHFQVQYWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-5-12-22-15-10-11-17(19(20)21-3)18(13-15)16-9-7-6-8-14(16)2/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of methyl 4-butoxy-2-(2-methylphenyl)benzoate?
methyl 4-butoxy-2-(2-methylphenyl)benzoate has a molecular weight of 298.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 139771963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).