3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid

C14H14F2O3 — CID 54209824

IUPAC3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)F)c(C=C2CCCC2)c1
InChIInChI=1S/C14H14F2O3/c15-14(16)19-12-6-5-10(13(17)18)8-11(12)7-9-3-1-2-4-9/h5-8,14H,1-4H2,(H,17,18)
InChIKeyPVDWYLRXZBEFTL-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.94
Rot. Bonds4

About 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid

3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid (PubChem CID 54209824) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid
PubChem CID54209824
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)F)c(C=C2CCCC2)c1
InChIInChI=1S/C14H14F2O3/c15-14(16)19-12-6-5-10(13(17)18)8-11(12)7-9-3-1-2-4-9/h5-8,14H,1-4H2,(H,17,18)
InChIKeyPVDWYLRXZBEFTL-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
CID 170319050
3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
CID 169260952
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
3,3-bis[3-(cyclopentylidenemethyl)-4-methoxyphenyl]propanamide
CID 10275387
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54470630
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
4-(difluoromethoxy)-3-thiophen-2-ylbenzoic acid
CID 82093065
3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
CID 66604449

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid (CID 54209824) is 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid is O=C(O)c1ccc(OC(F)F)c(C=C2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid?
The InChIKey is PVDWYLRXZBEFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O3/c15-14(16)19-12-6-5-10(13(17)18)8-11(12)7-9-3-1-2-4-9/h5-8,14H,1-4H2,(H,17,18).
What are the key properties of 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid?
3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid has a molecular weight of 268.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 54209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).