(3,4-dimethoxy-5-methylphenyl) benzoate

C16H16O4 — CID 71511932

IUPAC(3,4-dimethoxy-5-methylphenyl) benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(C)c1OC
InChIInChI=1S/C16H16O4/c1-11-9-13(10-14(18-2)15(11)19-3)20-16(17)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyIYGQCGBKZOOWQN-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.23
Rot. Bonds4

About (3,4-dimethoxy-5-methylphenyl) benzoate

(3,4-dimethoxy-5-methylphenyl) benzoate (PubChem CID 71511932) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3,4-dimethoxy-5-methylphenyl) benzoate.

Molecular Properties

Compound Name(3,4-dimethoxy-5-methylphenyl) benzoate
PubChem CID71511932
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(3,4-dimethoxy-5-methylphenyl) benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)cc(C)c1OC
InChIInChI=1S/C16H16O4/c1-11-9-13(10-14(18-2)15(11)19-3)20-16(17)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyIYGQCGBKZOOWQN-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(3,4-dimethoxy-5-methylphenyl) carbamate
CID 137496304
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
CID 58805684
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
CID 139895708
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 69175927

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-methylphenyl) benzoate?
The IUPAC name of (3,4-dimethoxy-5-methylphenyl) benzoate (CID 71511932) is (3,4-dimethoxy-5-methylphenyl) benzoate.
What is the SMILES notation for (3,4-dimethoxy-5-methylphenyl) benzoate?
The canonical SMILES for (3,4-dimethoxy-5-methylphenyl) benzoate is COc1cc(OC(=O)c2ccccc2)cc(C)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-methylphenyl) benzoate?
The InChIKey is IYGQCGBKZOOWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-9-13(10-14(18-2)15(11)19-3)20-16(17)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of (3,4-dimethoxy-5-methylphenyl) benzoate?
(3,4-dimethoxy-5-methylphenyl) benzoate has a molecular weight of 272.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-methylphenyl) benzoate is sourced from PubChem (CID 71511932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).