3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid

About 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278229) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID	129278229
Molecular Formula	C20H17ClF3NO3
Molecular Weight	411.81 g/mol
Exact Mass	411.08
IUPAC Name	3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
SMILES	O=C(O)CC[C@H]1CNc2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChI	InChI=1S/C20H17ClF3NO3/c21-16-3-1-2-15(20(22,23)24)14(16)7-4-12-5-8-18-17(10-12)25-11-13(28-18)6-9-19(26)27/h1-5,7-8,10,13,25H,6,9,11H2,(H,26,27)/b7-4+/t13-/m0/s1
InChIKey	DYWYBNVQMVAJHC-LVDDQXARSA-N
XLogP	5.57
TPSA	58.56 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.81
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid (CID 129278229) is 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid is O=C(O)CC[C@H]1CNc2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1.

What is the InChIKey of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is DYWYBNVQMVAJHC-LVDDQXARSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c21-16-3-1-2-15(20(22,23)24)14(16)7-4-12-5-8-18-17(10-12)25-11-13(28-18)6-9-19(26)27/h1-5,7-8,10,13,25H,6,9,11H2,(H,26,27)/b7-4+/t13-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 411.81 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).