2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

C20H22O4 — CID 6423485

IUPAC2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)OCC(C)C)c1
InChIInChI=1S/C20H22O4/c1-13(2)12-23-19(21)17-7-5-6-8-18(17)20(22)24-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3
InChIKeyFTIAVFHORWSDHL-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.34
Rot. Bonds5

About 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 6423485) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID6423485
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)OCC(C)C)c1
InChIInChI=1S/C20H22O4/c1-13(2)12-23-19(21)17-7-5-6-8-18(17)20(22)24-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3
InChIKeyFTIAVFHORWSDHL-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.34
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

2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-methylpropyl 2-benzoylbenzoate
CID 142743650
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (CID 6423485) is 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is Cc1cc(C)cc(OC(=O)c2ccccc2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is FTIAVFHORWSDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13(2)12-23-19(21)17-7-5-6-8-18(17)20(22)24-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).