3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid

C16H21ClO3 — CID 79418786

IUPAC3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C1CCCCCC1O
InChIInChI=1S/C16H21ClO3/c17-12-8-6-11(7-9-12)10-14(16(19)20)13-4-2-1-3-5-15(13)18/h6-9,13-15,18H,1-5,10H2,(H,19,20)
InChIKeyFRANOCMGKGFING-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.52
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid

3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid (PubChem CID 79418786) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
PubChem CID79418786
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)C1CCCCCC1O
InChIInChI=1S/C16H21ClO3/c17-12-8-6-11(7-9-12)10-14(16(19)20)13-4-2-1-3-5-15(13)18/h6-9,13-15,18H,1-5,10H2,(H,19,20)
InChIKeyFRANOCMGKGFING-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
CID 79418747
3-(4-chlorophenyl)-2-(2,3-dihydro-1H-indol-2-yl)propanoic acid
CID 141112790
4-amino-2-(2-hydroxycyclohexyl)butanoic acid
CID 104680966
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
2-(4-chlorophenyl)-1-cycloheptylethanone
CID 62588703
cis-(1S,2S)-2-[(1R)-2-amino-1-(4-chlorophenyl)ethyl]cycloheptan-1-ol
CID 57084469
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665
2-[(4-chlorophenyl)methyl]-3-(cyclopropylmethoxy)propanoic acid
CID 106930009
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid (CID 79418786) is 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)C1CCCCCC1O.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
The InChIKey is FRANOCMGKGFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c17-12-8-6-11(7-9-12)10-14(16(19)20)13-4-2-1-3-5-15(13)18/h6-9,13-15,18H,1-5,10H2,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid?
3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid has a molecular weight of 296.79 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2-hydroxycycloheptyl)propanoic acid is sourced from PubChem (CID 79418786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).