4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

C28H37NO5 — CID 170280825

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(C)c1C
InChIInChI=1S/C28H37NO5/c1-4-33-26-17-21(15-19(2)20(26)3)25-10-9-23(16-22(25)18-34-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-17,24,29H,4-8,11-14,18H2,1-3H3,(H,30,31)
InChIKeyJHYITTKHVXKDJH-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.87
Rot. Bonds9

About 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280825) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280825
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(C)c1C
InChIInChI=1S/C28H37NO5/c1-4-33-26-17-21(15-19(2)20(26)3)25-10-9-23(16-22(25)18-34-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-17,24,29H,4-8,11-14,18H2,1-3H3,(H,30,31)
InChIKeyJHYITTKHVXKDJH-UHFFFAOYSA-N
XLogP5.87
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid with MolForge

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Related Compounds

(5-Allyl-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysen-10-yl)-methanol
CID 11002535
4-[3-(2-Cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 169291894
4-[3-(Cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
CID 169291903
1-[3-(Cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
CID 169291904
1-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291909
4-[3-(Cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
CID 169291912
4-[4-[3-Cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291915
4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
CID 169291922
4-[4-(3-Cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291928
4-[3-(Cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
CID 169291938
4-[4-(3-Cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291943
4-[3-(Cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169291953

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280825) is 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is CCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(C)c1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is JHYITTKHVXKDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-4-33-26-17-21(15-19(2)20(26)3)25-10-9-23(16-22(25)18-34-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-17,24,29H,4-8,11-14,18H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).