(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid

C29H38FNO6 — CID 169292046

IUPAC(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c(F)c(OC)c1C
InChIInChI=1S/C29H38FNO6/c1-17-14-29(28(32)33,15-18(2)37-17)31-21-10-11-23(20(12-21)16-36-22-8-6-7-9-22)24-13-25(34-4)19(3)27(35-5)26(24)30/h10-13,17-18,22,31H,6-9,14-16H2,1-5H3,(H,32,33)/t17-,18+,29?
InChIKeyRMRLVAZVTZQIJE-QPCXQWPTSA-N
MW515.62 g/mol
LogP6.10
Rot. Bonds9

About (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid

(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid (PubChem CID 169292046) has the molecular formula C29H38FNO6 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
PubChem CID169292046
Molecular FormulaC29H38FNO6
Molecular Weight515.62 g/mol
Exact Mass515.27
IUPAC Name(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c(F)c(OC)c1C
InChIInChI=1S/C29H38FNO6/c1-17-14-29(28(32)33,15-18(2)37-17)31-21-10-11-23(20(12-21)16-36-22-8-6-7-9-22)24-13-25(34-4)19(3)27(35-5)26(24)30/h10-13,17-18,22,31H,6-9,14-16H2,1-5H3,(H,32,33)/t17-,18+,29?
InChIKeyRMRLVAZVTZQIJE-QPCXQWPTSA-N
XLogP6.10
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The IUPAC name of (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid (CID 169292046) is (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c(F)c(OC)c1C.
What is the InChIKey of (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The InChIKey is RMRLVAZVTZQIJE-QPCXQWPTSA-N. The full InChI is InChI=1S/C29H38FNO6/c1-17-14-29(28(32)33,15-18(2)37-17)31-21-10-11-23(20(12-21)16-36-22-8-6-7-9-22)24-13-25(34-4)19(3)27(35-5)26(24)30/h10-13,17-18,22,31H,6-9,14-16H2,1-5H3,(H,32,33)/t17-,18+,29?.
What are the key properties of (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid has a molecular weight of 515.62 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 169292046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).