methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate

C23H22N2O4 — CID 11849537

IUPACmethyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C23H22N2O4/c1-15-12-18(13-20-22(15)29-23(27)25(20)2)19(6-4-5-7-21(26)28-3)17-10-8-16(14-24)9-11-17/h6,8-13H,4-5,7H2,1-3H3/b19-6-
InChIKeyAXMOPORLSRSZQK-SWNXQHNESA-N
MW390.44 g/mol
LogP4.09
Rot. Bonds6

About methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate

methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate (PubChem CID 11849537) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
PubChem CID11849537
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C23H22N2O4/c1-15-12-18(13-20-22(15)29-23(27)25(20)2)19(6-4-5-7-21(26)28-3)17-10-8-16(14-24)9-11-17/h6,8-13H,4-5,7H2,1-3H3/b19-6-
InChIKeyAXMOPORLSRSZQK-SWNXQHNESA-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 (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The IUPAC name of methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate (CID 11849537) is methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The canonical SMILES for methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate is COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
The InChIKey is AXMOPORLSRSZQK-SWNXQHNESA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-12-18(13-20-22(15)29-23(27)25(20)2)19(6-4-5-7-21(26)28-3)17-10-8-16(14-24)9-11-17/h6,8-13H,4-5,7H2,1-3H3/b19-6-.
What are the key properties of methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate?
methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-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 (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate is sourced from PubChem (CID 11849537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).