2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane

C23H29ClO3 — CID 143461733

IUPAC2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
SMILESCC.CC(Oc1ccc(C2(c3ccc(Cl)cc3)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H23ClO3.C2H6/c1-15(20(23)24)25-19-11-7-17(8-12-19)21(13-3-2-4-14-21)16-5-9-18(22)10-6-16;1-2/h5-12,15H,2-4,13-14H2,1H3,(H,23,24);1-2H3
InChIKeyPBUWEDZVZCYDLV-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.47
Rot. Bonds5

About 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane

2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane (PubChem CID 143461733) has the molecular formula C23H29ClO3 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane.

Molecular Properties

Compound Name2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
PubChem CID143461733
Molecular FormulaC23H29ClO3
Molecular Weight388.94 g/mol
Exact Mass388.18
IUPAC Name2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
SMILESCC.CC(Oc1ccc(C2(c3ccc(Cl)cc3)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C21H23ClO3.C2H6/c1-15(20(23)24)25-19-11-7-17(8-12-19)21(13-3-2-4-14-21)16-5-9-18(22)10-6-16;1-2/h5-12,15H,2-4,13-14H2,1H3,(H,23,24);1-2H3
InChIKeyPBUWEDZVZCYDLV-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-[1-(4-chlorophenyl)cyclopentyl]propanoic acid
CID 68974773
2-methyl-1-[4-[1-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]propan-2-ol
CID 174340784
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
2-(4-chlorophenoxy)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717682
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
1-[4-[1-[4-(2-oxopropoxy)phenyl]cyclohexyl]phenoxy]propan-2-one
CID 138403046
2-(4-chlorophenoxy)propanoate
CID 4556388
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
2-(4-chlorophenoxy)-N-(cyclohexylideneamino)propanamide
CID 3584693
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane?
The IUPAC name of 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane (CID 143461733) is 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane.
What is the SMILES notation for 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane?
The canonical SMILES for 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane is CC.CC(Oc1ccc(C2(c3ccc(Cl)cc3)CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane?
The InChIKey is PBUWEDZVZCYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3.C2H6/c1-15(20(23)24)25-19-11-7-17(8-12-19)21(13-3-2-4-14-21)16-5-9-18(22)10-6-16;1-2/h5-12,15H,2-4,13-14H2,1H3,(H,23,24);1-2H3.
What are the key properties of 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane?
2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane has a molecular weight of 388.94 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane is sourced from PubChem (CID 143461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).