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'}

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

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Launch Full Analysis

Related Compounds

3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
Methyl 5-(1-(3,7-dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-6-methoxy-6-oxohex-1-enyl)-2-methoxy-3-methylbenzoate
CID 6483639
Benzoic acid, 5-[(1E)-1-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-methoxy-6-oxo-1-hexenyl]-2-methoxy-3-methyl-, methyl ester
CID 6483643
Methyl 6,6-bis(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 6483645
5-Hexenoic acid, 6-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-[3-[(Z)-fluoro(methoxyimino)methyl]-4-methoxy-5-methylphenyl]-, methyl ester, (5E)-
CID 16735515
2-[7-(4-Tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162647489
2-[7-(4-Methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162649127
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162652059
2-[7-[2-(4-Methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162654688
5-Methyl-3-[(3-methylphenyl)methyl]-1,3-benzoxazol-2-one
CID 2811791
methyl (Z)-6-(3-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 11849535

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).