3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid

C17H13ClF2O4 — CID 129026646

IUPAC3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)c(C(CC(=O)O)C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H13ClF2O4/c1-24-9-5-6-12(18)10(7-9)11(8-15(21)22)17(23)16-13(19)3-2-4-14(16)20/h2-7,11H,8H2,1H3,(H,21,22)
InChIKeyYYWRITVSYXUYHF-UHFFFAOYSA-N
MW354.74 g/mol
LogP4.07
Rot. Bonds6

About 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid

3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid (PubChem CID 129026646) has the molecular formula C17H13ClF2O4 and a molecular weight of 354.74 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid
PubChem CID129026646
Molecular FormulaC17H13ClF2O4
Molecular Weight354.74 g/mol
Exact Mass354.05
IUPAC Name3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)c(C(CC(=O)O)C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H13ClF2O4/c1-24-9-5-6-12(18)10(7-9)11(8-15(21)22)17(23)16-13(19)3-2-4-14(16)20/h2-7,11H,8H2,1H3,(H,21,22)
InChIKeyYYWRITVSYXUYHF-UHFFFAOYSA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
2-(benzenesulfinyl)-2,2-dichloro-1-(2-chloro-5-methoxyphenyl)ethanol
CID 134876085
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
2-chloro-6-(2-fluoro-5-methoxyphenyl)benzoic acid
CID 53226527
(2,6-dichlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561133
1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid (CID 129026646) is 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid is COc1ccc(Cl)c(C(CC(=O)O)C(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The InChIKey is YYWRITVSYXUYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O4/c1-24-9-5-6-12(18)10(7-9)11(8-15(21)22)17(23)16-13(19)3-2-4-14(16)20/h2-7,11H,8H2,1H3,(H,21,22).
What are the key properties of 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid has a molecular weight of 354.74 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 129026646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).