4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

C27H22ClF4NO5 — CID 46926921

About 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46926921) has the molecular formula C27H22ClF4NO5 and a molecular weight of 551.92 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 46926921
• Molecular Formula: C27H22ClF4NO5
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.11
• IUPAC Name: 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
• SMILES: CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3Cl)C(F)(F)F)cc21
• InChI: InChI=1S/C27H22ClF4NO5/c1-3-33-22-12-17(6-9-23(22)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-15(10-20(18)28)16-5-8-19(25(35)36)21(29)11-16/h4-12,14,37H,3,13H2,1-2H3,(H,35,36)/t14-,26-/m1/s1
• InChIKey: AEKGCVXLNVWLBT-IYJVBRSBSA-N
• XLogP: 6.14
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46926921) is 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3Cl)C(F)(F)F)cc21.

What is the InChIKey of 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

The InChIKey is AEKGCVXLNVWLBT-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H22ClF4NO5/c1-3-33-22-12-17(6-9-23(22)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-15(10-20(18)28)16-5-8-19(25(35)36)21(29)11-16/h4-12,14,37H,3,13H2,1-2H3,(H,35,36)/t14-,26-/m1/s1.

What are the key properties of 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid?

4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 551.92 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46926921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).