4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid

C27H33NO5 — CID 174186478

IUPAC4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1(c2cccc(OC3CCCCC3)c2)CCOCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33NO5/c1-19(20-10-12-21(13-11-20)25(29)30)28-26(31)27(14-16-32-17-15-27)22-6-5-9-24(18-22)33-23-7-3-2-4-8-23/h5-6,9-13,18-19,23H,2-4,7-8,14-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyOAQACOKKTCGDKV-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.02
Rot. Bonds7

About 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 174186478) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID174186478
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1(c2cccc(OC3CCCCC3)c2)CCOCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33NO5/c1-19(20-10-12-21(13-11-20)25(29)30)28-26(31)27(14-16-32-17-15-27)22-6-5-9-24(18-22)33-23-7-3-2-4-8-23/h5-6,9-13,18-19,23H,2-4,7-8,14-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyOAQACOKKTCGDKV-UHFFFAOYSA-N
XLogP5.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364909
N-[(3-cyclohexyloxyphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 86941870
4-(3-methylphenyl)-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 92614110
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-phenyloxane-4-carboxamide
CID 100771023
1-(3-chlorophenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]cyclobutane-1-carboxamide
CID 48664321
4-(4-methoxyphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 46977488
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
N-[1-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 110437540

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid (CID 174186478) is 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)C1(c2cccc(OC3CCCCC3)c2)CCOCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OAQACOKKTCGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-19(20-10-12-21(13-11-20)25(29)30)28-26(31)27(14-16-32-17-15-27)22-6-5-9-24(18-22)33-23-7-3-2-4-8-23/h5-6,9-13,18-19,23H,2-4,7-8,14-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 451.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 174186478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).