ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate

C19H16Cl2N2O2 — CID 4091905

IUPACethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate
SMILESCCOC(=O)C(C#N)=CC=C1C=CN(Cc2ccc(Cl)cc2Cl)C=C1
InChIInChI=1S/C19H16Cl2N2O2/c1-2-25-19(24)15(12-22)4-3-14-7-9-23(10-8-14)13-16-5-6-17(20)11-18(16)21/h3-11H,2,13H2,1H3
InChIKeyBSIHOFJISAVVLE-UHFFFAOYSA-N
MW375.26 g/mol
LogP4.78
Rot. Bonds5

About ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate

ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate (PubChem CID 4091905) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate
PubChem CID4091905
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Nameethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate
SMILESCCOC(=O)C(C#N)=CC=C1C=CN(Cc2ccc(Cl)cc2Cl)C=C1
InChIInChI=1S/C19H16Cl2N2O2/c1-2-25-19(24)15(12-22)4-3-14-7-9-23(10-8-14)13-16-5-6-17(20)11-18(16)21/h3-11H,2,13H2,1H3
InChIKeyBSIHOFJISAVVLE-UHFFFAOYSA-N
XLogP4.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate?
The IUPAC name of ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate (CID 4091905) is ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate?
The canonical SMILES for ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate is CCOC(=O)C(C#N)=CC=C1C=CN(Cc2ccc(Cl)cc2Cl)C=C1.
What is the InChIKey of ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate?
The InChIKey is BSIHOFJISAVVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-2-25-19(24)15(12-22)4-3-14-7-9-23(10-8-14)13-16-5-6-17(20)11-18(16)21/h3-11H,2,13H2,1H3.
What are the key properties of ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate?
ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate has a molecular weight of 375.26 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-[1-[(2,4-dichlorophenyl)methyl]-4-pyridinylidene]but-2-enoate is sourced from PubChem (CID 4091905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).