(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile

C15H17NO2 — CID 47046260

IUPAC(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)C(C)C)cc1C
InChIInChI=1S/C15H17NO2/c1-10(2)15(17)13(9-16)8-12-5-6-14(18-4)11(3)7-12/h5-8,10H,1-4H3/b13-8-
InChIKeyUKNPXZVGNUJVEV-JYRVWZFOSA-N
MW243.31 g/mol
LogP3.14
Rot. Bonds4

About (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile

(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 47046260) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID47046260
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)C(C)C)cc1C
InChIInChI=1S/C15H17NO2/c1-10(2)15(17)13(9-16)8-12-5-6-14(18-4)11(3)7-12/h5-8,10H,1-4H3/b13-8-
InChIKeyUKNPXZVGNUJVEV-JYRVWZFOSA-N
XLogP3.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 47046260) is (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile is COc1ccc(/C=C(/C#N)C(=O)C(C)C)cc1C.
What is the InChIKey of (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is UKNPXZVGNUJVEV-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)15(17)13(9-16)8-12-5-6-14(18-4)11(3)7-12/h5-8,10H,1-4H3/b13-8-.
What are the key properties of (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 243.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 47046260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).