methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate

C16H14ClFO3 — CID 66678433

IUPACmethyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC)ccc1-c1cccc(F)c1Cl
InChIInChI=1S/C16H14ClFO3/c1-20-9-11-8-10(16(19)21-2)6-7-12(11)13-4-3-5-14(18)15(13)17/h3-8H,9H2,1-2H3
InChIKeyXDIQTKHYUJUHKG-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate

methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate (PubChem CID 66678433) has the molecular formula C16H14ClFO3 and a molecular weight of 308.74 g/mol. Its IUPAC name is methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
PubChem CID66678433
Molecular FormulaC16H14ClFO3
Molecular Weight308.74 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC)ccc1-c1cccc(F)c1Cl
InChIInChI=1S/C16H14ClFO3/c1-20-9-11-8-10(16(19)21-2)6-7-12(11)13-4-3-5-14(18)15(13)17/h3-8H,9H2,1-2H3
InChIKeyXDIQTKHYUJUHKG-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-2-methoxyphenyl)-3-(methoxymethyl)benzoic acid
CID 142711038
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate?
The IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate (CID 66678433) is methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate.
What is the SMILES notation for methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate?
The canonical SMILES for methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate is COCc1cc(C(=O)OC)ccc1-c1cccc(F)c1Cl.
What is the InChIKey of methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate?
The InChIKey is XDIQTKHYUJUHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO3/c1-20-9-11-8-10(16(19)21-2)6-7-12(11)13-4-3-5-14(18)15(13)17/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate?
methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate has a molecular weight of 308.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate is sourced from PubChem (CID 66678433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).