3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid

C19H23ClO3 — CID 139480430

IUPAC3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCC3)CCC2)cc1Cl
InChIInChI=1S/C19H23ClO3/c20-18-11-16(9-7-14(18)8-10-19(21)22)23-12-15-5-2-6-17(15)13-3-1-4-13/h7,9,11,13H,1-6,8,10,12H2,(H,21,22)
InChIKeyBYCIGLWRVFNHFY-UHFFFAOYSA-N
MW334.84 g/mol
LogP5.02
Rot. Bonds7

About 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid

3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid (PubChem CID 139480430) has the molecular formula C19H23ClO3 and a molecular weight of 334.84 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
PubChem CID139480430
Molecular FormulaC19H23ClO3
Molecular Weight334.84 g/mol
Exact Mass334.13
IUPAC Name3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCC3)CCC2)cc1Cl
InChIInChI=1S/C19H23ClO3/c20-18-11-16(9-7-14(18)8-10-19(21)22)23-12-15-5-2-6-17(15)13-3-1-4-13/h7,9,11,13H,1-6,8,10,12H2,(H,21,22)
InChIKeyBYCIGLWRVFNHFY-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.84
LogP ≤ 55.02
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

3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
4-[2-chloro-4-[[2-(1-ethyl-2-bicyclo[2.2.0]hexanyl)cyclohexen-1-yl]methoxy]phenyl]but-1-en-2-ol
CID 139480053
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702531
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
CID 139480830
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480433
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid (CID 139480430) is 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(C3CCC3)CCC2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid?
The InChIKey is BYCIGLWRVFNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO3/c20-18-11-16(9-7-14(18)8-10-19(21)22)23-12-15-5-2-6-17(15)13-3-1-4-13/h7,9,11,13H,1-6,8,10,12H2,(H,21,22).
What are the key properties of 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid?
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid has a molecular weight of 334.84 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139480430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).