2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid

C18H24O5 — CID 146004384

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1OC
InChIInChI=1S/C18H24O5/c1-22-15-7-6-13(10-16(15)23-2)14(19)11-18(12-17(20)21)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyQIADWKDMUXVDSK-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 146004384) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID146004384
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1OC
InChIInChI=1S/C18H24O5/c1-22-15-7-6-13(10-16(15)23-2)14(19)11-18(12-17(20)21)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyQIADWKDMUXVDSK-UHFFFAOYSA-N
XLogP3.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004327
2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004495
2-[1-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]cyclopentyl]acetic acid
CID 146004249
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
2-[1-[[(3-fluoro-4-methoxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164326
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-dimethoxybenzamide
CID 115365522
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
3-methoxy-4-(1-methylcyclohexyl)oxybenzoic acid
CID 117045757
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 47011702
2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone
CID 116599582
2-[1-[2-(4-fluoro-2-methylphenyl)-2-oxoethyl]cyclopentyl]acetic acid
CID 146004474

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid (CID 146004384) is 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid is COc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1OC.
What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is QIADWKDMUXVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-22-15-7-6-13(10-16(15)23-2)14(19)11-18(12-17(20)21)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146004384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).