6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole

About 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole (PubChem CID 145183665) has the molecular formula C28H25ClF4N4O3S and a molecular weight of 609.05 g/mol. Its IUPAC name is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole.

Molecular Properties

Compound Name	6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole
PubChem CID	145183665
Molecular Formula	C28H25ClF4N4O3S
Molecular Weight	609.05 g/mol
Exact Mass	608.13
IUPAC Name	6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole
SMILES	C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCn1ccnn1
InChI	InChI=1S/C24H18ClF4NO3S.C4H7N3/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2-7-4-3-5-6-7/h2-9,12-14H,10-11H2,1H3;3-4H,2H2,1H3/b15-12+;
InChIKey	DTFXSGUSRUFURB-JRUHLWALSA-N
XLogP	6.94
TPSA	77.32 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole?

The IUPAC name of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole (CID 145183665) is 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole.

What is the SMILES notation for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole?

The canonical SMILES for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl.CCn1ccnn1.

What is the InChIKey of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole?

The InChIKey is DTFXSGUSRUFURB-JRUHLWALSA-N. The full InChI is InChI=1S/C24H18ClF4NO3S.C4H7N3/c1-15(23-19(25)6-3-7-20(23)26)12-16-8-9-22-21(13-16)30(10-11-33-22)34(31,32)18-5-2-4-17(14-18)24(27,28)29;1-2-7-4-3-5-6-7/h2-9,12-14H,10-11H2,1H3;3-4H,2H2,1H3/b15-12+;.

What are the key properties of 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole?

6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole has a molecular weight of 609.05 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;1-ethyltriazole is sourced from PubChem (CID 145183665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).