benzyl 5-chloro-3-fluoro-2-methoxybenzoate

C15H12ClFO3 — CID 170068005

IUPACbenzyl 5-chloro-3-fluoro-2-methoxybenzoate
SMILESCOc1c(F)cc(Cl)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C15H12ClFO3/c1-19-14-12(7-11(16)8-13(14)17)15(18)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyQTZNRARNZGJWNH-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.84
Rot. Bonds4

About benzyl 5-chloro-3-fluoro-2-methoxybenzoate

benzyl 5-chloro-3-fluoro-2-methoxybenzoate (PubChem CID 170068005) has the molecular formula C15H12ClFO3 and a molecular weight of 294.71 g/mol. Its IUPAC name is benzyl 5-chloro-3-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-chloro-3-fluoro-2-methoxybenzoate
PubChem CID170068005
Molecular FormulaC15H12ClFO3
Molecular Weight294.71 g/mol
Exact Mass294.05
IUPAC Namebenzyl 5-chloro-3-fluoro-2-methoxybenzoate
SMILESCOc1c(F)cc(Cl)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C15H12ClFO3/c1-19-14-12(7-11(16)8-13(14)17)15(18)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyQTZNRARNZGJWNH-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl 2-methylquinoline-4-carboxylate
CID 804130
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187
(4-phenylphenyl)methyl 2-fluoro-4-methoxybenzoate
CID 7490992

Frequently Asked Questions

What is the IUPAC name of benzyl 5-chloro-3-fluoro-2-methoxybenzoate?
The IUPAC name of benzyl 5-chloro-3-fluoro-2-methoxybenzoate (CID 170068005) is benzyl 5-chloro-3-fluoro-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-chloro-3-fluoro-2-methoxybenzoate?
The canonical SMILES for benzyl 5-chloro-3-fluoro-2-methoxybenzoate is COc1c(F)cc(Cl)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-chloro-3-fluoro-2-methoxybenzoate?
The InChIKey is QTZNRARNZGJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3/c1-19-14-12(7-11(16)8-13(14)17)15(18)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of benzyl 5-chloro-3-fluoro-2-methoxybenzoate?
benzyl 5-chloro-3-fluoro-2-methoxybenzoate has a molecular weight of 294.71 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-chloro-3-fluoro-2-methoxybenzoate is sourced from PubChem (CID 170068005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).