4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one

About 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one

4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one (PubChem CID 123855856) has the molecular formula C28H22ClF6NO4S and a molecular weight of 618.00 g/mol. Its IUPAC name is 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one.

Molecular Properties

Compound Name	4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
PubChem CID	123855856
Molecular Formula	C28H22ClF6NO4S
Molecular Weight	618.00 g/mol
Exact Mass	617.09
IUPAC Name	4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
SMILES	CC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3c(Cl)cccc3C(F)(F)F)ccc2O1
InChI	InChI=1S/C28H22ClF6NO4S/c1-17(37)8-11-20-16-36(41(38,39)21-5-2-4-19(15-21)27(30,31)32)25-14-18(10-13-26(25)40-20)9-12-22-23(28(33,34)35)6-3-7-24(22)29/h2-7,9-10,12-15,20H,8,11,16H2,1H3
InChIKey	KFNQURXLPAPWNG-UHFFFAOYSA-N
XLogP	7.87
TPSA	63.68 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.00
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one?

The IUPAC name of 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one (CID 123855856) is 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one.

What is the SMILES notation for 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one?

The canonical SMILES for 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one is CC(=O)CCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(C=Cc3c(Cl)cccc3C(F)(F)F)ccc2O1.

What is the InChIKey of 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one?

The InChIKey is KFNQURXLPAPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6NO4S/c1-17(37)8-11-20-16-36(41(38,39)21-5-2-4-19(15-21)27(30,31)32)25-14-18(10-13-26(25)40-20)9-12-22-23(28(33,34)35)6-3-7-24(22)29/h2-7,9-10,12-15,20H,8,11,16H2,1H3.

What are the key properties of 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one?

4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one has a molecular weight of 618.00 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one is sourced from PubChem (CID 123855856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).