3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane

C16H23ClO3 — CID 144917380

IUPAC3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
SMILESCC.O=C(O)CC(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H17ClO3.C2H6/c15-12-3-1-10(2-4-12)13(9-14(16)17)11-5-7-18-8-6-11;1-2/h1-4,11,13H,5-9H2,(H,16,17);1-2H3
InChIKeyCGKPZKJQYBDQIK-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.35
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane

3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane (PubChem CID 144917380) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
PubChem CID144917380
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
SMILESCC.O=C(O)CC(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H17ClO3.C2H6/c15-12-3-1-10(2-4-12)13(9-14(16)17)11-5-7-18-8-6-11;1-2/h1-4,11,13H,5-9H2,(H,16,17);1-2H3
InChIKeyCGKPZKJQYBDQIK-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoic acid
CID 123821900
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-[4-(5-chloropyrazol-1-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117469780
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane?
The IUPAC name of 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane (CID 144917380) is 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane?
The canonical SMILES for 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane is CC.O=C(O)CC(c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane?
The InChIKey is CGKPZKJQYBDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3.C2H6/c15-12-3-1-10(2-4-12)13(9-14(16)17)11-5-7-18-8-6-11;1-2/h1-4,11,13H,5-9H2,(H,16,17);1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane?
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane has a molecular weight of 298.81 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane is sourced from PubChem (CID 144917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).