(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide

C21H14Cl2N2O — CID 71508376

IUPAC(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2ccccc2c1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O/c22-19-8-6-15(11-20(19)23)13-25-21(26)18(12-24)10-14-5-7-16-3-1-2-4-17(16)9-14/h1-11H,13H2,(H,25,26)/b18-10+
InChIKeyXJQFREMKEKUPMZ-VCHYOVAHSA-N
MW381.26 g/mol
LogP5.37
Rot. Bonds4

About (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide (PubChem CID 71508376) has the molecular formula C21H14Cl2N2O and a molecular weight of 381.26 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide
PubChem CID71508376
Molecular FormulaC21H14Cl2N2O
Molecular Weight381.26 g/mol
Exact Mass380.05
IUPAC Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc2ccccc2c1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2N2O/c22-19-8-6-15(11-20(19)23)13-25-21(26)18(12-24)10-14-5-7-16-3-1-2-4-17(16)9-14/h1-11H,13H2,(H,25,26)/b18-10+
InChIKeyXJQFREMKEKUPMZ-VCHYOVAHSA-N
XLogP5.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide (CID 71508376) is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide is N#C/C(=C\c1ccc2ccccc2c1)C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide?
The InChIKey is XJQFREMKEKUPMZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H14Cl2N2O/c22-19-8-6-15(11-20(19)23)13-25-21(26)18(12-24)10-14-5-7-16-3-1-2-4-17(16)9-14/h1-11H,13H2,(H,25,26)/b18-10+.
What are the key properties of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide?
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide has a molecular weight of 381.26 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 71508376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).