(3,4-dimethylphenyl) 4-methoxybenzoate

C16H16O3 — CID 4928836

IUPAC(3,4-dimethylphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H16O3/c1-11-4-7-15(10-12(11)2)19-16(17)13-5-8-14(18-3)9-6-13/h4-10H,1-3H3
InChIKeyQLVGERNOQIKXEY-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.53
Rot. Bonds3

About (3,4-dimethylphenyl) 4-methoxybenzoate

(3,4-dimethylphenyl) 4-methoxybenzoate (PubChem CID 4928836) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-methoxybenzoate
PubChem CID4928836
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3,4-dimethylphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H16O3/c1-11-4-7-15(10-12(11)2)19-16(17)13-5-8-14(18-3)9-6-13/h4-10H,1-3H3
InChIKeyQLVGERNOQIKXEY-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-methoxybenzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-methoxybenzoate (CID 4928836) is (3,4-dimethylphenyl) 4-methoxybenzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-methoxybenzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylphenyl) 4-methoxybenzoate?
The InChIKey is QLVGERNOQIKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-4-7-15(10-12(11)2)19-16(17)13-5-8-14(18-3)9-6-13/h4-10H,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 4-methoxybenzoate?
(3,4-dimethylphenyl) 4-methoxybenzoate has a molecular weight of 256.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-methoxybenzoate is sourced from PubChem (CID 4928836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).