2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid

C24H18ClF4NO6S — CID 123989160

About 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid

2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 123989160) has the molecular formula C24H18ClF4NO6S and a molecular weight of 559.92 g/mol. Its IUPAC name is 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 123989160
• Molecular Formula: C24H18ClF4NO6S
• Molecular Weight: 559.92 g/mol
• Exact Mass: 559.05
• IUPAC Name: 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• SMILES: O=C(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(COc3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C24H18ClF4NO6S/c25-18-5-2-6-19(26)23(18)35-13-14-7-8-21-20(9-14)30(12-16(36-21)11-22(31)32)37(33,34)17-4-1-3-15(10-17)24(27,28)29/h1-10,16H,11-13H2,(H,31,32)
• InChIKey: CCXGQDNSORKJLX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.92
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The IUPAC name of 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 123989160) is 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The canonical SMILES for 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(COc3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

The InChIKey is CCXGQDNSORKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4NO6S/c25-18-5-2-6-19(26)23(18)35-13-14-7-8-21-20(9-14)30(12-16(36-21)11-22(31)32)37(33,34)17-4-1-3-15(10-17)24(27,28)29/h1-10,16H,11-13H2,(H,31,32).

What are the key properties of 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?

2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 559.92 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2-chloro-6-fluorophenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 123989160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).