2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

C16H12ClFO4 — CID 56504991

IUPAC2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFO4/c1-21-15(19)10-5-2-3-6-11(10)16(20)22-9-12-13(17)7-4-8-14(12)18/h2-8H,9H2,1H3
InChIKeyCHLJDHDUUACHBI-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.62
Rot. Bonds4

About 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504991) has the molecular formula C16H12ClFO4 and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504991
Molecular FormulaC16H12ClFO4
Molecular Weight322.72 g/mol
Exact Mass322.04
IUPAC Name2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFO4/c1-21-15(19)10-5-2-3-6-11(10)16(20)22-9-12-13(17)7-4-8-14(12)18/h2-8H,9H2,1H3
InChIKeyCHLJDHDUUACHBI-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-benzoylbenzoate
CID 1294400
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
2-[(2,6-dichlorophenyl)methoxycarbonyl]benzoic acid
CID 4126924
methyl 2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7718380
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(2-chloro-6-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9197321
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
CID 1293916
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56504991) is 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is CHLJDHDUUACHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO4/c1-21-15(19)10-5-2-3-6-11(10)16(20)22-9-12-13(17)7-4-8-14(12)18/h2-8H,9H2,1H3.
What are the key properties of 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 322.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).