3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

About 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 134265976) has the molecular formula C27H24ClF2NO5S and a molecular weight of 548.01 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)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]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID	134265976
Molecular Formula	C27H24ClF2NO5S
Molecular Weight	548.01 g/mol
Exact Mass	547.10
IUPAC Name	3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILES	C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C)cc(F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChI	InChI=1S/C27H24ClF2NO5S/c1-16-10-19(29)14-21(11-16)37(34,35)31-15-20(7-9-26(32)33)36-25-8-6-18(13-24(25)31)12-17(2)27-22(28)4-3-5-23(27)30/h3-6,8,10-14,20H,7,9,15H2,1-2H3,(H,32,33)/b17-12+/t20-/m0/s1
InChIKey	QUFCTCBSYSUTMQ-KZFLWGQDSA-N
XLogP	6.31
TPSA	83.91 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	6.31
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]-4-(3-fluoro-5-methylphenyl)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]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 134265976) is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)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]-4-(3-fluoro-5-methylphenyl)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]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C)cc(F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is QUFCTCBSYSUTMQ-KZFLWGQDSA-N. The full InChI is InChI=1S/C27H24ClF2NO5S/c1-16-10-19(29)14-21(11-16)37(34,35)31-15-20(7-9-26(32)33)36-25-8-6-18(13-24(25)31)12-17(2)27-22(28)4-3-5-23(27)30/h3-6,8,10-14,20H,7,9,15H2,1-2H3,(H,32,33)/b17-12+/t20-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 548.01 g/mol, XLogP of 6.31, 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]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 134265976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).