1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid

C13H12F2O3 — CID 65353342

IUPAC1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC(F)F)cc2)CC=CC1
InChIInChI=1S/C13H12F2O3/c14-12(15)18-10-5-3-9(4-6-10)13(11(16)17)7-1-2-8-13/h1-6,12H,7-8H2,(H,16,17)
InChIKeyAUOULDBXJFZKJD-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid

1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 65353342) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID65353342
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC(F)F)cc2)CC=CC1
InChIInChI=1S/C13H12F2O3/c14-12(15)18-10-5-3-9(4-6-10)13(11(16)17)7-1-2-8-13/h1-6,12H,7-8H2,(H,16,17)
InChIKeyAUOULDBXJFZKJD-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170907287
1-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 18291480
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
1-[4-(dideuteriomethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 88598145
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276
3-[[4-[4-(difluoromethoxy)phenyl]oxan-4-yl]amino]-3-oxopropanoic acid
CID 167776520
4-[2-amino-5-(difluoromethoxy)phenyl]-1-methylpiperidine-4-carboxylic acid
CID 106702362
3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
CID 62055663
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid (CID 65353342) is 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid is O=C(O)C1(c2ccc(OC(F)F)cc2)CC=CC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is AUOULDBXJFZKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c14-12(15)18-10-5-3-9(4-6-10)13(11(16)17)7-1-2-8-13/h1-6,12H,7-8H2,(H,16,17).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).