2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

C16H20ClFO4 — CID 87393428

IUPAC2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCCc1c(Cl)c(C(=O)O)cc(F)c1CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFO4/c1-5-9-10(6-7-13(19)22-16(2,3)4)12(18)8-11(14(9)17)15(20)21/h8H,5-7H2,1-4H3,(H,20,21)
InChIKeyQPXCSXWHONLTSA-UHFFFAOYSA-N
MW330.78 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (PubChem CID 87393428) has the molecular formula C16H20ClFO4 and a molecular weight of 330.78 g/mol. Its IUPAC name is 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
PubChem CID87393428
Molecular FormulaC16H20ClFO4
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCCc1c(Cl)c(C(=O)O)cc(F)c1CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFO4/c1-5-9-10(6-7-13(19)22-16(2,3)4)12(18)8-11(14(9)17)15(20)21/h8H,5-7H2,1-4H3,(H,20,21)
InChIKeyQPXCSXWHONLTSA-UHFFFAOYSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 135157985
2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid
CID 170733210
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
CID 87579220
CID 87579220
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
4,6-dichloro-5-ethylpyridine-3-carboxylic acid
CID 118412182
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
tert-butyl (E)-8-(6-chloro-5-fluoro-3-pyridinyl)oct-7-enoate
CID 170760428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (CID 87393428) is 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is CCc1c(Cl)c(C(=O)O)cc(F)c1CCC(=O)OC(C)(C)C.
What is the InChIKey of 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The InChIKey is QPXCSXWHONLTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO4/c1-5-9-10(6-7-13(19)22-16(2,3)4)12(18)8-11(14(9)17)15(20)21/h8H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid has a molecular weight of 330.78 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 87393428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).