2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate

C19H18F2O4 — CID 6423600

IUPAC2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2O4/c1-19(2,3)11-24-17(22)15-6-4-5-7-16(15)18(23)25-14-9-12(20)8-13(21)10-14/h4-10H,11H2,1-3H3
InChIKeyBDHBNGWRDGJYCC-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.39
Rot. Bonds4

About 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate

2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate (PubChem CID 6423600) has the molecular formula C19H18F2O4 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
PubChem CID6423600
Molecular FormulaC19H18F2O4
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2O4/c1-19(2,3)11-24-17(22)15-6-4-5-7-16(15)18(23)25-14-9-12(20)8-13(21)10-14/h4-10H,11H2,1-3H3
InChIKeyBDHBNGWRDGJYCC-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.39
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

potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate (CID 6423600) is 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate is CC(C)(C)COC(=O)c1ccccc1C(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is BDHBNGWRDGJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O4/c1-19(2,3)11-24-17(22)15-6-4-5-7-16(15)18(23)25-14-9-12(20)8-13(21)10-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate?
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 4.39, 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-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).