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

C22H18O4 — CID 6425517

IUPAC2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H18O4/c1-15-12-16(2)14-18(13-15)26-22(24)20-11-7-6-10-19(20)21(23)25-17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyHERYAKQSTHJCFE-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.74
Rot. Bonds4

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

2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate (PubChem CID 6425517) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
PubChem CID6425517
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H18O4/c1-15-12-16(2)14-18(13-15)26-22(24)20-11-7-6-10-19(20)21(23)25-17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyHERYAKQSTHJCFE-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.74
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

1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate (CID 6425517) is 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate is Cc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccccc2)c1.
What is the InChIKey of 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate?
The InChIKey is HERYAKQSTHJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-15-12-16(2)14-18(13-15)26-22(24)20-11-7-6-10-19(20)21(23)25-17-8-4-3-5-9-17/h3-14H,1-2H3.
What are the key properties of 2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate?
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.74, 4 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-phenyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).