4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid

C18H16F2O3 — CID 134391746

IUPAC4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(OC2CCCC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H16F2O3/c19-15-7-5-11(10-16(15)20)14-9-12(18(21)22)6-8-17(14)23-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,22)
InChIKeyMXXVGHMBRQAZQS-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.65
Rot. Bonds4

About 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid

4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid (PubChem CID 134391746) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
PubChem CID134391746
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(OC2CCCC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H16F2O3/c19-15-7-5-11(10-16(15)20)14-9-12(18(21)22)6-8-17(14)23-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,22)
InChIKeyMXXVGHMBRQAZQS-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
3-fluoro-4-piperidin-3-yloxybenzoic acid
CID 117096713
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
cyclobutyl 3,4-difluorobenzoate
CID 174934695
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
4-cyclopentyloxy-N-(4-cyclopentyloxy-3-phenylphenyl)-3-phenylbenzamide
CID 134391732
3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 134391691
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid?
The IUPAC name of 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid (CID 134391746) is 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid.
What is the SMILES notation for 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid?
The canonical SMILES for 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid is O=C(O)c1ccc(OC2CCCC2)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid?
The InChIKey is MXXVGHMBRQAZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O3/c19-15-7-5-11(10-16(15)20)14-9-12(18(21)22)6-8-17(14)23-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,22).
What are the key properties of 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid?
4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid has a molecular weight of 318.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid is sourced from PubChem (CID 134391746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).