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

C25H30FNO6 — CID 169292010

IUPAC4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C25H30FNO6/c1-15-21(30-2)13-20(22(26)23(15)31-3)19-7-4-17(12-16(19)14-33-18-5-6-18)27-25(24(28)29)8-10-32-11-9-25/h4,7,12-13,18,27H,5-6,8-11,14H2,1-3H3,(H,28,29)
InChIKeyRNNHFVQJUSWAFH-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.54
Rot. Bonds9

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

4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169292010) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169292010
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C25H30FNO6/c1-15-21(30-2)13-20(22(26)23(15)31-3)19-7-4-17(12-16(19)14-33-18-5-6-18)27-25(24(28)29)8-10-32-11-9-25/h4,7,12-13,18,27H,5-6,8-11,14H2,1-3H3,(H,28,29)
InChIKeyRNNHFVQJUSWAFH-UHFFFAOYSA-N
XLogP4.54
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (CID 169292010) is 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c(F)c(OC)c1C.
What is the InChIKey of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is RNNHFVQJUSWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-15-21(30-2)13-20(22(26)23(15)31-3)19-7-4-17(12-16(19)14-33-18-5-6-18)27-25(24(28)29)8-10-32-11-9-25/h4,7,12-13,18,27H,5-6,8-11,14H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169292010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).