1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid

C26H32O5 — CID 158295505

IUPAC1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)CC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C26H32O5/c1-18-9-12-26(13-10-18,25(28)29)17-22(27)21-7-8-23(30-3)24(16-21)31-14-11-20-6-4-5-19(2)15-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,28,29)
InChIKeyGLVZOGRAJWHQPG-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.48
Rot. Bonds9

About 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid

1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 158295505) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID158295505
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)CC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C26H32O5/c1-18-9-12-26(13-10-18,25(28)29)17-22(27)21-7-8-23(30-3)24(16-21)31-14-11-20-6-4-5-19(2)15-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,28,29)
InChIKeyGLVZOGRAJWHQPG-UHFFFAOYSA-N
XLogP5.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318470
2-[2-[3-[2-(3-hydroxyphenyl)ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318496
2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318374
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
2-[2-[3-[2-[3-(2-aminoethyl)phenyl]ethoxy]-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318437
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318454
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid (CID 158295505) is 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid is COc1ccc(C(=O)CC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1.
What is the InChIKey of 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is GLVZOGRAJWHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-18-9-12-26(13-10-18,25(28)29)17-22(27)21-7-8-23(30-3)24(16-21)31-14-11-20-6-4-5-19(2)15-20/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid?
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 158295505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).