methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate

C18H13F2NO3 — CID 66980053

IUPACmethyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(F)c(OC)ccc3n2)c(F)c1
InChIInChI=1S/C18H13F2NO3/c1-23-16-8-7-15-12(17(16)20)5-6-14(21-15)11-4-3-10(9-13(11)19)18(22)24-2/h3-9H,1-2H3
InChIKeyKHNMALWBEXFKIB-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.98
Rot. Bonds3

About methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate

methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate (PubChem CID 66980053) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate
PubChem CID66980053
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Namemethyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(F)c(OC)ccc3n2)c(F)c1
InChIInChI=1S/C18H13F2NO3/c1-23-16-8-7-15-12(17(16)20)5-6-14(21-15)11-4-3-10(9-13(11)19)18(22)24-2/h3-9H,1-2H3
InChIKeyKHNMALWBEXFKIB-UHFFFAOYSA-N
XLogP3.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-fluorophenyl)-4-methoxyquinoline-7-carboxylate
CID 169130532
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 8-(2-fluoro-3-methoxyphenyl)naphthalene-2-carboxylate
CID 58553524
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906
methyl 8-(2,3-difluoro-6-methoxyphenyl)naphthalene-2-carboxylate
CID 58553526
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
CID 66605183
methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
CID 67961184

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate (CID 66980053) is methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate is COC(=O)c1ccc(-c2ccc3c(F)c(OC)ccc3n2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate?
The InChIKey is KHNMALWBEXFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-23-16-8-7-15-12(17(16)20)5-6-14(21-15)11-4-3-10(9-13(11)19)18(22)24-2/h3-9H,1-2H3.
What are the key properties of methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate?
methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate has a molecular weight of 329.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate is sourced from PubChem (CID 66980053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).