4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid

C28H35NO5 — CID 67170579

IUPAC4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2ccc(C3COC3)c(OCCc3cccc(C)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C28H35NO5/c1-3-20-9-12-28(13-10-20,27(31)32)29-26(30)22-7-8-24(23-17-33-18-23)25(16-22)34-14-11-21-6-4-5-19(2)15-21/h4-8,15-16,20,23H,3,9-14,17-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyJAWXEWMOIYFSNY-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.88
Rot. Bonds9

About 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67170579) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID67170579
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2ccc(C3COC3)c(OCCc3cccc(C)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C28H35NO5/c1-3-20-9-12-28(13-10-20,27(31)32)29-26(30)22-7-8-24(23-17-33-18-23)25(16-22)34-14-11-21-6-4-5-19(2)15-21/h4-8,15-16,20,23H,3,9-14,17-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyJAWXEWMOIYFSNY-UHFFFAOYSA-N
XLogP4.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-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
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
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
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
CID 123455404
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170994

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid (CID 67170579) is 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)c2ccc(C3COC3)c(OCCc3cccc(C)c3)c2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JAWXEWMOIYFSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-3-20-9-12-28(13-10-20,27(31)32)29-26(30)22-7-8-24(23-17-33-18-23)25(16-22)34-14-11-21-6-4-5-19(2)15-21/h4-8,15-16,20,23H,3,9-14,17-18H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 465.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67170579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).