(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

C20H19BrN2O — CID 5333607

IUPAC(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O/c1-3-23(4-2)19-11-5-15(6-12-19)13-17(14-22)20(24)16-7-9-18(21)10-8-16/h5-13H,3-4H2,1-2H3/b17-13+
InChIKeyPYMMTFMRJFLXGP-GHRIWEEISA-N
MW383.29 g/mol
LogP5.09
Rot. Bonds6

About (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 5333607) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
PubChem CID5333607
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O/c1-3-23(4-2)19-11-5-15(6-12-19)13-17(14-22)20(24)16-7-9-18(21)10-8-16/h5-13H,3-4H2,1-2H3/b17-13+
InChIKeyPYMMTFMRJFLXGP-GHRIWEEISA-N
XLogP5.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (CID 5333607) is (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is CCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The InChIKey is PYMMTFMRJFLXGP-GHRIWEEISA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-3-23(4-2)19-11-5-15(6-12-19)13-17(14-22)20(24)16-7-9-18(21)10-8-16/h5-13H,3-4H2,1-2H3/b17-13+.
What are the key properties of (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
(E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 383.29 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromobenzoyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5333607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).