4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

C27H35NO5 — CID 170280569

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C
InChIInChI=1S/C27H35NO5/c1-18-14-24(19(2)25(15-18)31-3)23-9-8-21(16-20(23)17-33-22-6-4-5-7-22)28-27(26(29)30)10-12-32-13-11-27/h8-9,14-16,22,28H,4-7,10-13,17H2,1-3H3,(H,29,30)
InChIKeyJCIYCSGRQJDTOD-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.48
Rot. Bonds8

About 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280569) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280569
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C
InChIInChI=1S/C27H35NO5/c1-18-14-24(19(2)25(15-18)31-3)23-9-8-21(16-20(23)17-33-22-6-4-5-7-22)28-27(26(29)30)10-12-32-13-11-27/h8-9,14-16,22,28H,4-7,10-13,17H2,1-3H3,(H,29,30)
InChIKeyJCIYCSGRQJDTOD-UHFFFAOYSA-N
XLogP5.48
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-Cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 169291894
3-[4-[4-(Difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
CID 169291901
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-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280569) is 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is COc1cc(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is JCIYCSGRQJDTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-18-14-24(19(2)25(15-18)31-3)23-9-8-21(16-20(23)17-33-22-6-4-5-7-22)28-27(26(29)30)10-12-32-13-11-27/h8-9,14-16,22,28H,4-7,10-13,17H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 5.48, 8 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-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).