4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid

C26H32FNO6 — CID 170282876

IUPAC4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C26H32FNO6/c1-16-22(31-2)13-21(23(27)24(16)32-3)20-7-6-19(12-18(20)15-34-14-17-4-5-17)28-26(25(29)30)8-10-33-11-9-26/h6-7,12-13,17,28H,4-5,8-11,14-15H2,1-3H3,(H,29,30)
InChIKeyXINWHOBZAADLBR-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.79
Rot. Bonds10

About 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170282876) has the molecular formula C26H32FNO6 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170282876
Molecular FormulaC26H32FNO6
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C26H32FNO6/c1-16-22(31-2)13-21(23(27)24(16)32-3)20-7-6-19(12-18(20)15-34-14-17-4-5-17)28-26(25(29)30)8-10-33-11-9-26/h6-7,12-13,17,28H,4-5,8-11,14-15H2,1-3H3,(H,29,30)
InChIKeyXINWHOBZAADLBR-UHFFFAOYSA-N
XLogP4.79
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[4-(3-Ethoxy-2-fluorophenyl)-3-[2-(oxolan-3-yl)ethyl]anilino]oxane-4-carboxylic acid
CID 169291955

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (CID 170282876) is 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCC2CC2)c(F)c(OC)c1C.
What is the InChIKey of 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is XINWHOBZAADLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO6/c1-16-22(31-2)13-21(23(27)24(16)32-3)20-7-6-19(12-18(20)15-34-14-17-4-5-17)28-26(25(29)30)8-10-33-11-9-26/h6-7,12-13,17,28H,4-5,8-11,14-15H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 473.54 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170282876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).