(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C15H12Cl2N2O — CID 873748

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1
InChIInChI=1S/C15H12Cl2N2O/c16-13-3-1-12(14(17)9-13)2-4-15(20)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,20)/b4-2+
InChIKeyVWRCJILLXRTJKR-DUXPYHPUSA-N
MW307.18 g/mol
LogP3.72
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 873748) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID873748
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1
InChIInChI=1S/C15H12Cl2N2O/c16-13-3-1-12(14(17)9-13)2-4-15(20)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,20)/b4-2+
InChIKeyVWRCJILLXRTJKR-DUXPYHPUSA-N
XLogP3.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 873748) is (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is VWRCJILLXRTJKR-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c16-13-3-1-12(14(17)9-13)2-4-15(20)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,20)/b4-2+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 307.18 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 873748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).