1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C25H31NO6 — CID 67170994

IUPAC1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccc(OCCO)c(OCCc3ccccc3)c2)(C(=O)O)CC1
InChIInChI=1S/C25H31NO6/c1-18-9-12-25(13-10-18,24(29)30)26-23(28)20-7-8-21(32-16-14-27)22(17-20)31-15-11-19-5-3-2-4-6-19/h2-8,17-18,27H,9-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyLHWWASALYRJLHS-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.44
Rot. Bonds10

About 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 67170994) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID67170994
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccc(OCCO)c(OCCc3ccccc3)c2)(C(=O)O)CC1
InChIInChI=1S/C25H31NO6/c1-18-9-12-25(13-10-18,24(29)30)26-23(28)20-7-8-21(32-16-14-27)22(17-20)31-15-11-19-5-3-2-4-6-19/h2-8,17-18,27H,9-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyLHWWASALYRJLHS-UHFFFAOYSA-N
XLogP3.44
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 149300346
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
1-[(4-methoxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341477
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67170579
3-[2-(3-chlorophenyl)ethoxy]-N-cycloheptyl-4-(2-hydroxyethoxy)benzamide
CID 141308833
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562
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-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 67170994) is 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)c2ccc(OCCO)c(OCCc3ccccc3)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is LHWWASALYRJLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-18-9-12-25(13-10-18,24(29)30)26-23(28)20-7-8-21(32-16-14-27)22(17-20)31-15-11-19-5-3-2-4-6-19/h2-8,17-18,27H,9-16H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 441.52 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67170994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).