(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H21ClFNO8 — CID 71749854

IUPAC(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m1/s1
InChIKeyGEVZOJTWMGGTTK-YRIDSSQKSA-N
MW469.85 g/mol
LogP1.51
Rot. Bonds6

About (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71749854) has the molecular formula C21H21ClFNO8 and a molecular weight of 469.85 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71749854
Molecular FormulaC21H21ClFNO8
Molecular Weight469.85 g/mol
Exact Mass469.09
IUPAC Name(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m1/s1
InChIKeyGEVZOJTWMGGTTK-YRIDSSQKSA-N
XLogP1.51
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102050943
prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 93089938
2-[2-(2-chloro-6-fluoroanilino)-4-methylphenyl]acetic acid
CID 57434772
[3-(nitrooxymethyl)phenyl] 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetate
CID 58863363
phenyl 2-[2-(2-chloro-6-fluoroanilino)-5-phenylphenyl]acetate
CID 142698564
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
2-[2-(2-chloro-6-fluoroanilino)-3,4-dideuterio-5-methylphenyl]-2,2-dideuterioacetic acid
CID 46214681
2-[2-(2-chloro-4-fluoroanilino)-5-methylphenyl]acetic acid
CID 141066833
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820
2,6-dichloro-N-(2-fluoro-5-methylphenyl)aniline
CID 56618086
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71749854) is (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GEVZOJTWMGGTTK-YRIDSSQKSA-N. The full InChI is InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 469.85 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71749854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).