4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid

C17H21ClO4 — CID 3062473

IUPAC4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C17H21ClO4/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)22-16(21)11-10-15(19)20/h6-9,12,17H,1-5,10-11H2,(H,19,20)
InChIKeyXPDBZDWPJYINFH-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.37
Rot. Bonds6

About 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid

4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid (PubChem CID 3062473) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid
PubChem CID3062473
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Name4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C17H21ClO4/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)22-16(21)11-10-15(19)20/h6-9,12,17H,1-5,10-11H2,(H,19,20)
InChIKeyXPDBZDWPJYINFH-UHFFFAOYSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
CID 16725269
1-(1-Phenylpentyl) butanedioate
CID 101617
Glutaric acid, p-chloro-alpha-ethylbenzyl ester
CID 24838451
Succinic acid, p-chloro-alpha-isopentylbenzyl ester
CID 24846214
Succinic acid, p-chloro-alpha-pentylbenzyl ester
CID 24846215
(S)-2-(4''-Chloro-biphenyl-4-ylmethoxy)-pentanoic acid
CID 11186225
(R)-2-(4''-Chloro-biphenyl-4-ylmethoxy)-pentanoic acid
CID 11381586
(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73347533
[(1R)-1-(4-chlorophenyl)propyl] acetate
CID 11206641
1-(4-Chlorophenyl)ethyl acetate
CID 303068
2-[(4-Chlorophenyl)-phenylmethoxy]acetic acid
CID 19020260
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid (CID 3062473) is 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC(c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid?
The InChIKey is XPDBZDWPJYINFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO4/c18-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)22-16(21)11-10-15(19)20/h6-9,12,17H,1-5,10-11H2,(H,19,20).
What are the key properties of 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid?
4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid has a molecular weight of 324.80 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-cyclohexylmethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 3062473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).