3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

About 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129306813) has the molecular formula C27H21ClF5NO5S and a molecular weight of 601.98 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID	129306813
Molecular Formula	C27H21ClF5NO5S
Molecular Weight	601.98 g/mol
Exact Mass	601.07
IUPAC Name	3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILES	C/C(=C\c1cc2c(cc1F)O[C@@H](CCC(=O)O)CN2S(=O)(=O)c1cccc(C(F)(F)F)c1)c1c(F)cccc1Cl
InChI	InChI=1S/C27H21ClF5NO5S/c1-15(26-20(28)6-3-7-21(26)29)10-16-11-23-24(13-22(16)30)39-18(8-9-25(35)36)14-34(23)40(37,38)19-5-2-4-17(12-19)27(31,32)33/h2-7,10-13,18H,8-9,14H2,1H3,(H,35,36)/b15-10+/t18-/m0/s1
InChIKey	WJAUEZDUNBTDHU-KAPURRDVSA-N
XLogP	7.02
TPSA	83.91 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129306813) is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is C/C(=C\c1cc2c(cc1F)O[C@@H](CCC(=O)O)CN2S(=O)(=O)c1cccc(C(F)(F)F)c1)c1c(F)cccc1Cl.

What is the InChIKey of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is WJAUEZDUNBTDHU-KAPURRDVSA-N. The full InChI is InChI=1S/C27H21ClF5NO5S/c1-15(26-20(28)6-3-7-21(26)29)10-16-11-23-24(13-22(16)30)39-18(8-9-25(35)36)14-34(23)40(37,38)19-5-2-4-17(12-19)27(31,32)33/h2-7,10-13,18H,8-9,14H2,1H3,(H,35,36)/b15-10+/t18-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 601.98 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-7-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129306813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).