3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid

C21H23ClO4 — CID 57264075

IUPAC3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccc(Cl)cc1C1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H23ClO4/c22-16-11-12-19(18(13-16)15-7-3-1-4-8-15)25-14-20(21(23)24)26-17-9-5-2-6-10-17/h2,5-6,9-13,15,20H,1,3-4,7-8,14H2,(H,23,24)
InChIKeyNJFHDIQRYMWJDN-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.30
Rot. Bonds7

About 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid

3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid (PubChem CID 57264075) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid
PubChem CID57264075
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccc(Cl)cc1C1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H23ClO4/c22-16-11-12-19(18(13-16)15-7-3-1-4-8-15)25-14-20(21(23)24)26-17-9-5-2-6-10-17/h2,5-6,9-13,15,20H,1,3-4,7-8,14H2,(H,23,24)
InChIKeyNJFHDIQRYMWJDN-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580
(2S)-2-(4-chloro-2-cyclopropylphenoxy)propanoic acid
CID 138686156
methyl 3-(2,4-dichlorophenoxy)-2-phenoxypropanoate
CID 70632599
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate
CID 43378258
2-(4-chloro-2-cyclohexylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 78887844
potassium (4-chloro-2-cyclohexylphenoxy)methyl-trifluoroboranuide
CID 63703656
N-[2-(4-chloro-2-cyclohexylphenoxy)ethyl]propan-2-amine
CID 63517195
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 125418862
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid?
The IUPAC name of 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid (CID 57264075) is 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid?
The canonical SMILES for 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid is O=C(O)C(COc1ccc(Cl)cc1C1CCCCC1)Oc1ccccc1.
What is the InChIKey of 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid?
The InChIKey is NJFHDIQRYMWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c22-16-11-12-19(18(13-16)15-7-3-1-4-8-15)25-14-20(21(23)24)26-17-9-5-2-6-10-17/h2,5-6,9-13,15,20H,1,3-4,7-8,14H2,(H,23,24).
What are the key properties of 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid?
3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid has a molecular weight of 374.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid is sourced from PubChem (CID 57264075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).