1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C27H35NO6 — CID 67170183

IUPAC1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C27H35NO6/c1-19-9-12-27(13-10-19,26(30)31)28-25(29)22-7-8-23(34-16-15-32-3)24(18-22)33-14-11-21-6-4-5-20(2)17-21/h4-8,17-19H,9-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyAZAXMIOVUASUSZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.41
Rot. Bonds11

About 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 67170183) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID67170183
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOCCOc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C27H35NO6/c1-19-9-12-27(13-10-19,26(30)31)28-25(29)22-7-8-23(34-16-15-32-3)24(18-22)33-14-11-21-6-4-5-20(2)17-21/h4-8,17-19H,9-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyAZAXMIOVUASUSZ-UHFFFAOYSA-N
XLogP4.41
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170994
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67170579
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 67170183) is 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is COCCOc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1.
What is the InChIKey of 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is AZAXMIOVUASUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-19-9-12-27(13-10-19,26(30)31)28-25(29)22-7-8-23(34-16-15-32-3)24(18-22)33-14-11-21-6-4-5-20(2)17-21/h4-8,17-19H,9-16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67170183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).