2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid

C14H17ClO3 — CID 79440566

IUPAC2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClO3/c15-12-3-1-2-11(9-12)13(14(16)17)8-10-4-6-18-7-5-10/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeySPOWOYRPHUVUNV-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.32
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid

2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 79440566) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID79440566
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClO3/c15-12-3-1-2-11(9-12)13(14(16)17)8-10-4-6-18-7-5-10/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeySPOWOYRPHUVUNV-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-4-morpholin-4-ylbutanoic acid
CID 53487613
2-(3-chlorophenyl)-N-methyl-3-(oxan-4-yl)propan-1-amine
CID 79442884
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
3-amino-2-[3-(oxan-4-yl)phenyl]propanoic acid
CID 117376394
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
N-[1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 51073080
1-(3-chlorophenyl)-3-[methyl(oxan-4-ylmethyl)amino]propan-1-ol
CID 63713720
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid (CID 79440566) is 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid is O=C(O)C(CC1CCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is SPOWOYRPHUVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c15-12-3-1-2-11(9-12)13(14(16)17)8-10-4-6-18-7-5-10/h1-3,9-10,13H,4-8H2,(H,16,17).
What are the key properties of 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid?
2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 79440566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).