2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid

C27H21ClF5NO6 — CID 46926677

IUPAC2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C27H21ClF5NO6/c1-13(17-5-3-14(7-18(17)28)15-4-6-19(29)22(8-15)39-12-24(36)37)26(38,27(31,32)33)16-9-20(30)25-21(10-16)34(2)23(35)11-40-25/h3-10,13,38H,11-12H2,1-2H3,(H,36,37)/t13-,26-/m0/s1
InChIKeyCUSRKCSJDCCDKW-NRRJATNASA-N
MW585.91 g/mol
LogP5.66
Rot. Bonds7

About 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid

2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid (PubChem CID 46926677) has the molecular formula C27H21ClF5NO6 and a molecular weight of 585.91 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid
PubChem CID46926677
Molecular FormulaC27H21ClF5NO6
Molecular Weight585.91 g/mol
Exact Mass585.10
IUPAC Name2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C27H21ClF5NO6/c1-13(17-5-3-14(7-18(17)28)15-4-6-19(29)22(8-15)39-12-24(36)37)26(38,27(31,32)33)16-9-20(30)25-21(10-16)34(2)23(35)11-40-25/h3-10,13,38H,11-12H2,1-2H3,(H,36,37)/t13-,26-/m0/s1
InChIKeyCUSRKCSJDCCDKW-NRRJATNASA-N
XLogP5.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid (CID 46926677) is 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid is C[C@@H](c1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1Cl)[C@](O)(c1cc(F)c2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid?
The InChIKey is CUSRKCSJDCCDKW-NRRJATNASA-N. The full InChI is InChI=1S/C27H21ClF5NO6/c1-13(17-5-3-14(7-18(17)28)15-4-6-19(29)22(8-15)39-12-24(36)37)26(38,27(31,32)33)16-9-20(30)25-21(10-16)34(2)23(35)11-40-25/h3-10,13,38H,11-12H2,1-2H3,(H,36,37)/t13-,26-/m0/s1.
What are the key properties of 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid?
2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid has a molecular weight of 585.91 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 46926677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).