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

C29H38FNO5 — CID 170280630

IUPAC(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c1F
InChIInChI=1S/C29H38FNO5/c1-17-12-25(26(30)27(34-5)20(17)4)24-11-10-22(13-21(24)16-35-23-8-6-7-9-23)31-29(28(32)33)14-18(2)36-19(3)15-29/h10-13,18-19,23,31H,6-9,14-16H2,1-5H3,(H,32,33)/t18-,19+,29?
InChIKeyMGJIUNFSXXQKJT-LIUALLIOSA-N
MW499.62 g/mol
LogP6.40
Rot. Bonds8

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

(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid (PubChem CID 170280630) has the molecular formula C29H38FNO5 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
PubChem CID170280630
Molecular FormulaC29H38FNO5
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c1F
InChIInChI=1S/C29H38FNO5/c1-17-12-25(26(30)27(34-5)20(17)4)24-11-10-22(13-21(24)16-35-23-8-6-7-9-23)31-29(28(32)33)14-18(2)36-19(3)15-29/h10-13,18-19,23,31H,6-9,14-16H2,1-5H3,(H,32,33)/t18-,19+,29?
InChIKeyMGJIUNFSXXQKJT-LIUALLIOSA-N
XLogP6.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The IUPAC name of (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid (CID 170280630) is (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The canonical SMILES for (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)C[C@@H](C)O[C@@H](C)C3)cc2COC2CCCC2)c1F.
What is the InChIKey of (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
The InChIKey is MGJIUNFSXXQKJT-LIUALLIOSA-N. The full InChI is InChI=1S/C29H38FNO5/c1-17-12-25(26(30)27(34-5)20(17)4)24-11-10-22(13-21(24)16-35-23-8-6-7-9-23)31-29(28(32)33)14-18(2)36-19(3)15-29/h10-13,18-19,23,31H,6-9,14-16H2,1-5H3,(H,32,33)/t18-,19+,29?.
What are the key properties of (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid?
(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 170280630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).