(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate

C17H16O4 — CID 8961318

IUPAC(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C17H16O4/c1-11-4-9-15(12(2)10-11)17(19)21-14-7-5-13(6-8-14)16(18)20-3/h4-10H,1-3H3
InChIKeyRKERUZHBGBDMRB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.31
Rot. Bonds3

About (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate

(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate (PubChem CID 8961318) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
PubChem CID8961318
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C17H16O4/c1-11-4-9-15(12(2)10-11)17(19)21-14-7-5-13(6-8-14)16(18)20-3/h4-10H,1-3H3
InChIKeyRKERUZHBGBDMRB-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.31
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-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
CID 145123611

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate (CID 8961318) is (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate is COC(=O)c1ccc(OC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate?
The InChIKey is RKERUZHBGBDMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11-4-9-15(12(2)10-11)17(19)21-14-7-5-13(6-8-14)16(18)20-3/h4-10H,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate?
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate has a molecular weight of 284.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2,4-dimethylbenzoate is sourced from PubChem (CID 8961318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).