1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid

C21H21ClO3 — CID 66940685

IUPAC1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OCC3CC3)c(-c3ccc(Cl)cc3)c2)CCC1
InChIInChI=1S/C21H21ClO3/c22-17-7-4-15(5-8-17)18-12-16(21(20(23)24)10-1-11-21)6-9-19(18)25-13-14-2-3-14/h4-9,12,14H,1-3,10-11,13H2,(H,23,24)
InChIKeyLFWLXQRJGGNZED-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.30
Rot. Bonds6

About 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid

1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 66940685) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid
PubChem CID66940685
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OCC3CC3)c(-c3ccc(Cl)cc3)c2)CCC1
InChIInChI=1S/C21H21ClO3/c22-17-7-4-15(5-8-17)18-12-16(21(20(23)24)10-1-11-21)6-9-19(18)25-13-14-2-3-14/h4-9,12,14H,1-3,10-11,13H2,(H,23,24)
InChIKeyLFWLXQRJGGNZED-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(cyclobutylmethoxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493677
1-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 117493653
1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 117420672
3-[5-chloro-2-(cyclopropylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117473792
1-(4-fluoro-3-phenylphenyl)cyclopentane-1-carboxylic acid
CID 117457844
ethyl 1-[4-amino-3-(cyclopropylmethoxy)-5-(4-methylphenyl)phenyl]cyclobutane-1-carboxylate
CID 89212649
1-[4-(2-ethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 169409122
1-(3-chloro-4-cyclopentyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117493650
1-[2-(cyclopropylmethoxy)-5-methylphenyl]cyclopropane-1-carboxylic acid
CID 117367982
1-[4-fluoro-3-(2-fluorophenyl)phenyl]cyclobutane-1-carboxylic acid
CID 117465606
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid (CID 66940685) is 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(OCC3CC3)c(-c3ccc(Cl)cc3)c2)CCC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is LFWLXQRJGGNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c22-17-7-4-15(5-8-17)18-12-16(21(20(23)24)10-1-11-21)6-9-19(18)25-13-14-2-3-14/h4-9,12,14H,1-3,10-11,13H2,(H,23,24).
What are the key properties of 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid?
1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 356.85 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-4-(cyclopropylmethoxy)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66940685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).