(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate

C17H16O4 — CID 7956904

IUPAC(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C17H16O4/c1-11-4-5-12(2)15(10-11)17(19)21-14-8-6-13(7-9-14)16(18)20-3/h4-10H,1-3H3
InChIKeyUOGLPJQEZPBBJB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.31
Rot. Bonds3

About (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate

(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate (PubChem CID 7956904) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
PubChem CID7956904
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C17H16O4/c1-11-4-5-12(2)15(10-11)17(19)21-14-8-6-13(7-9-14)16(18)20-3/h4-10H,1-3H3
InChIKeyUOGLPJQEZPBBJB-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) 2,4-dimethylbenzoate
CID 8961318
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
methyl 4-[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]oxybenzoate
CID 7965379
[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
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate (CID 7956904) is (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate is COC(=O)c1ccc(OC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate?
The InChIKey is UOGLPJQEZPBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11-4-5-12(2)15(10-11)17(19)21-14-8-6-13(7-9-14)16(18)20-3/h4-10H,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 2,5-dimethylbenzoate?
(4-methoxycarbonylphenyl) 2,5-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) 2,5-dimethylbenzoate is sourced from PubChem (CID 7956904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).