4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid

C21H22F2O3 — CID 58380037

IUPAC4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid
SMILESCC1(C)CCCC1c1cc(C(=O)O)ccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F2O3/c1-21(2)10-4-7-18(21)17-12-14(19(24)25)8-9-16(17)13-5-3-6-15(11-13)26-20(22)23/h3,5-6,8-9,11-12,18,20H,4,7,10H2,1-2H3,(H,24,25)
InChIKeyVJKWFSOXGANQSY-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.95
Rot. Bonds5

About 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid

4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid (PubChem CID 58380037) has the molecular formula C21H22F2O3 and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid
PubChem CID58380037
Molecular FormulaC21H22F2O3
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid
SMILESCC1(C)CCCC1c1cc(C(=O)O)ccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F2O3/c1-21(2)10-4-7-18(21)17-12-14(19(24)25)8-9-16(17)13-5-3-6-15(11-13)26-20(22)23/h3,5-6,8-9,11-12,18,20H,4,7,10H2,1-2H3,(H,24,25)
InChIKeyVJKWFSOXGANQSY-UHFFFAOYSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid (CID 58380037) is 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid is CC1(C)CCCC1c1cc(C(=O)O)ccc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid?
The InChIKey is VJKWFSOXGANQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3/c1-21(2)10-4-7-18(21)17-12-14(19(24)25)8-9-16(17)13-5-3-6-15(11-13)26-20(22)23/h3,5-6,8-9,11-12,18,20H,4,7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid?
4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid has a molecular weight of 360.40 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoic acid is sourced from PubChem (CID 58380037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).