methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate

C23H22N2O4 — CID 11849573

IUPACmethyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIInChI=1S/C23H22N2O4/c1-15-11-18(13-20-22(15)29-25(2)23(20)27)19(9-4-5-10-21(26)28-3)17-8-6-7-16(12-17)14-24/h6-9,11-13H,4-5,10H2,1-3H3/b19-9+
InChIKeyOARQBNXJKCXIAC-DJKKODMXSA-N
MW390.44 g/mol
LogP4.09
Rot. Bonds6

About methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate

methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate (PubChem CID 11849573) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
PubChem CID11849573
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIInChI=1S/C23H22N2O4/c1-15-11-18(13-20-22(15)29-25(2)23(20)27)19(9-4-5-10-21(26)28-3)17-8-6-7-16(12-17)14-24/h6-9,11-13H,4-5,10H2,1-3H3/b19-9+
InChIKeyOARQBNXJKCXIAC-DJKKODMXSA-N
XLogP4.09
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate?
The IUPAC name of methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate (CID 11849573) is methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate.
What is the SMILES notation for methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate?
The canonical SMILES for methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate is COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2on(C)c(=O)c2c1.
What is the InChIKey of methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate?
The InChIKey is OARQBNXJKCXIAC-DJKKODMXSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-11-18(13-20-22(15)29-25(2)23(20)27)19(9-4-5-10-21(26)28-3)17-8-6-7-16(12-17)14-24/h6-9,11-13H,4-5,10H2,1-3H3/b19-9+.
What are the key properties of methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate?
methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate has a molecular weight of 390.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate is sourced from PubChem (CID 11849573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).