methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate

C23H18N4O2 — CID 102408903

IUPACmethyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C(/C(=C(C#N)C#N)c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H18N4O2/c1-27(2)19-11-9-17(10-12-19)22(20(15-26)23(28)29-3)21(18(13-24)14-25)16-7-5-4-6-8-16/h4-12H,1-3H3/b22-20+
InChIKeyTXRBCDQYQHIEFI-LSDHQDQOSA-N
MW382.42 g/mol
LogP3.70
Rot. Bonds5

About methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate

methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate (PubChem CID 102408903) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
PubChem CID102408903
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Namemethyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(C#N)=C(/C(=C(C#N)C#N)c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H18N4O2/c1-27(2)19-11-9-17(10-12-19)22(20(15-26)23(28)29-3)21(18(13-24)14-25)16-7-5-4-6-8-16/h4-12H,1-3H3/b22-20+
InChIKeyTXRBCDQYQHIEFI-LSDHQDQOSA-N
XLogP3.70
TPSA100.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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 (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate
CID 102233615
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 101379213
sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
CID 10315457
CID 102282703
CID 102282703

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate (CID 102408903) is methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate is COC(=O)/C(C#N)=C(/C(=C(C#N)C#N)c1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate?
The InChIKey is TXRBCDQYQHIEFI-LSDHQDQOSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-27(2)19-11-9-17(10-12-19)22(20(15-26)23(28)29-3)21(18(13-24)14-25)16-7-5-4-6-8-16/h4-12H,1-3H3/b22-20+.
What are the key properties of methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate?
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate has a molecular weight of 382.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate is sourced from PubChem (CID 102408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).