methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate

C15H16N2O2 — CID 20823475

IUPACmethyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H16N2O2/c1-17(2)14-9-7-12(8-10-14)5-4-6-13(11-16)15(18)19-3/h4-10H,1-3H3/b5-4+,13-6+
InChIKeyOICBIFVOZQLJKY-UAWWFITHSA-N
MW256.30 g/mol
LogP2.39
Rot. Bonds4

About methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate

methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate (PubChem CID 20823475) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
PubChem CID20823475
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Namemethyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H16N2O2/c1-17(2)14-9-7-12(8-10-14)5-4-6-13(11-16)15(18)19-3/h4-10H,1-3H3/b5-4+,13-6+
InChIKeyOICBIFVOZQLJKY-UAWWFITHSA-N
XLogP2.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
CID 54003610
(2Z,4E)-2-cyano-5-[4-(dimethylamino)phenyl]-N-(4-hydroxyphenyl)penta-2,4-dienamide
CID 126379771
methyl (2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienoate
CID 143111877
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737135
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate (CID 20823475) is methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate is COC(=O)/C(C#N)=C/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
The InChIKey is OICBIFVOZQLJKY-UAWWFITHSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-17(2)14-9-7-12(8-10-14)5-4-6-13(11-16)15(18)19-3/h4-10H,1-3H3/b5-4+,13-6+.
What are the key properties of methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate?
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate has a molecular weight of 256.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 20823475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).