4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid

C27H23ClF3NO6 — CID 46927746

About 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid (PubChem CID 46927746) has the molecular formula C27H23ClF3NO6 and a molecular weight of 549.93 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid
• PubChem CID: 46927746
• Molecular Formula: C27H23ClF3NO6
• Molecular Weight: 549.93 g/mol
• Exact Mass: 549.12
• IUPAC Name: 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)ccc1C(=O)O
• InChI: InChI=1S/C27H23ClF3NO6/c1-14(18-7-4-15(10-20(18)28)16-5-8-19(25(34)35)23(11-16)37-3)26(36,27(29,30)31)17-6-9-22-21(12-17)32(2)24(33)13-38-22/h4-12,14,36H,13H2,1-3H3,(H,34,35)/t14-,26-/m0/s1
• InChIKey: BNZZJBJZEXNKIB-RXBISOJRSA-N
• XLogP: 5.62
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.93
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid?

The IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid (CID 46927746) is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc([C@H](C)[C@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)ccc1C(=O)O.

What is the InChIKey of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid?

The InChIKey is BNZZJBJZEXNKIB-RXBISOJRSA-N. The full InChI is InChI=1S/C27H23ClF3NO6/c1-14(18-7-4-15(10-20(18)28)16-5-8-19(25(34)35)23(11-16)37-3)26(36,27(29,30)31)17-6-9-22-21(12-17)32(2)24(33)13-38-22/h4-12,14,36H,13H2,1-3H3,(H,34,35)/t14-,26-/m0/s1.

What are the key properties of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid?

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid has a molecular weight of 549.93 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 46927746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).