2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

C27H22Cl2F3NO5 — CID 46926922

About 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid

2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (PubChem CID 46926922) has the molecular formula C27H22Cl2F3NO5 and a molecular weight of 568.38 g/mol. Its IUPAC name is 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
• PubChem CID: 46926922
• Molecular Formula: C27H22Cl2F3NO5
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.08
• IUPAC Name: 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
• SMILES: CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(Cl)c(C(=O)O)c4)cc3Cl)C(F)(F)F)cc21
• InChI: InChI=1S/C27H22Cl2F3NO5/c1-3-33-22-12-17(6-9-23(22)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-16(11-21(18)29)15-5-8-20(28)19(10-15)25(35)36/h4-12,14,37H,3,13H2,1-2H3,(H,35,36)/t14-,26-/m1/s1
• InChIKey: VWNGHKJWQDEOQZ-IYJVBRSBSA-N
• XLogP: 6.66
• 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	568.38
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid (CID 46926922) is 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(Cl)c(C(=O)O)c4)cc3Cl)C(F)(F)F)cc21.

What is the InChIKey of 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

The InChIKey is VWNGHKJWQDEOQZ-IYJVBRSBSA-N. The full InChI is InChI=1S/C27H22Cl2F3NO5/c1-3-33-22-12-17(6-9-23(22)38-13-24(33)34)26(37,27(30,31)32)14(2)18-7-4-16(11-21(18)29)15-5-8-20(28)19(10-15)25(35)36/h4-12,14,37H,3,13H2,1-2H3,(H,35,36)/t14-,26-/m1/s1.

What are the key properties of 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid?

2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid has a molecular weight of 568.38 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46926922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).