4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid

C21H23ClFNO5 — CID 59578608

IUPAC4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H23ClFNO5/c1-10-15(13-8-7-12(22)9-14(13)23)16(11(2)24-17(10)19(25)26)18(20(27)28-6)29-21(3,4)5/h7-9,18H,1-6H3,(H,25,26)/t18-/m0/s1
InChIKeyPYOVCALNHCZHGF-SFHVURJKSA-N
MW423.87 g/mol
LogP4.89
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid

4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid (PubChem CID 59578608) has the molecular formula C21H23ClFNO5 and a molecular weight of 423.87 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid
PubChem CID59578608
Molecular FormulaC21H23ClFNO5
Molecular Weight423.87 g/mol
Exact Mass423.12
IUPAC Name4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H23ClFNO5/c1-10-15(13-8-7-12(22)9-14(13)23)16(11(2)24-17(10)19(25)26)18(20(27)28-6)29-21(3,4)5/h7-9,18H,1-6H3,(H,25,26)/t18-/m0/s1
InChIKeyPYOVCALNHCZHGF-SFHVURJKSA-N
XLogP4.89
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid (CID 59578608) is 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)O)c(C)c1-c1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is PYOVCALNHCZHGF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClFNO5/c1-10-15(13-8-7-12(22)9-14(13)23)16(11(2)24-17(10)19(25)26)18(20(27)28-6)29-21(3,4)5/h7-9,18H,1-6H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid?
4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 423.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 59578608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).