methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

C22H21ClF3NO3 — CID 129306822

IUPACmethyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(/C=C(\C)c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIInChI=1S/C22H21ClF3NO3/c1-13(21-16(22(24,25)26)4-3-5-17(21)23)10-14-6-8-19-18(11-14)27-12-15(30-19)7-9-20(28)29-2/h3-6,8,10-11,15,27H,7,9,12H2,1-2H3/b13-10+/t15-/m0/s1
InChIKeyASCXKEDKMXHUJE-VOMSXAGXSA-N
MW439.86 g/mol
LogP6.05
Rot. Bonds5

About methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129306822) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
PubChem CID129306822
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Namemethyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(/C=C(\C)c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIInChI=1S/C22H21ClF3NO3/c1-13(21-16(22(24,25)26)4-3-5-17(21)23)10-14-6-8-19-18(11-14)27-12-15(30-19)7-9-20(28)29-2/h3-6,8,10-11,15,27H,7,9,12H2,1-2H3/b13-10+/t15-/m0/s1
InChIKeyASCXKEDKMXHUJE-VOMSXAGXSA-N
XLogP6.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (CID 129306822) is methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CNc2cc(/C=C(\C)c3c(Cl)cccc3C(F)(F)F)ccc2O1.
What is the InChIKey of methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The InChIKey is ASCXKEDKMXHUJE-VOMSXAGXSA-N. The full InChI is InChI=1S/C22H21ClF3NO3/c1-13(21-16(22(24,25)26)4-3-5-17(21)23)10-14-6-8-19-18(11-14)27-12-15(30-19)7-9-20(28)29-2/h3-6,8,10-11,15,27H,7,9,12H2,1-2H3/b13-10+/t15-/m0/s1.
What are the key properties of methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 439.86 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129306822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).