methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

About methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278787) has the molecular formula C28H25ClF3NO6S and a molecular weight of 596.02 g/mol. Its IUPAC name is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Name	methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
PubChem CID	129278787
Molecular Formula	C28H25ClF3NO6S
Molecular Weight	596.02 g/mol
Exact Mass	595.10
IUPAC Name	methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILES	COC(=O)CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
InChI	InChI=1S/C28H25ClF3NO6S/c1-17(27-22(29)7-4-8-23(27)30)13-18-9-11-25-24(14-18)33(16-20(38-25)10-12-26(34)37-2)40(35,36)21-6-3-5-19(15-21)39-28(31)32/h3-9,11,13-15,20,28H,10,12,16H2,1-2H3/b17-13+
InChIKey	HMPXJEINQBBDSL-GHRIWEEISA-N
XLogP	6.55
TPSA	82.14 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.02
LogP ≤ 5	6.55
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 methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278787) is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is HMPXJEINQBBDSL-GHRIWEEISA-N. The full InChI is InChI=1S/C28H25ClF3NO6S/c1-17(27-22(29)7-4-8-23(27)30)13-18-9-11-25-24(14-18)33(16-20(38-25)10-12-26(34)37-2)40(35,36)21-6-3-5-19(15-21)39-28(31)32/h3-9,11,13-15,20,28H,10,12,16H2,1-2H3/b17-13+.

What are the key properties of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 596.02 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).