(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C23H16BrClN2O2 — CID 6026563

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O2/c24-19-5-1-17(2-6-19)15-29-22-11-3-16(4-12-22)13-18(14-26)23(28)27-21-9-7-20(25)8-10-21/h1-13H,15H2,(H,27,28)/b18-13+
InChIKeyGTESQQVDCNIUKV-QGOAFFKASA-N
MW467.75 g/mol
LogP6.23
Rot. Bonds6

About (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 6026563) has the molecular formula C23H16BrClN2O2 and a molecular weight of 467.75 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID6026563
Molecular FormulaC23H16BrClN2O2
Molecular Weight467.75 g/mol
Exact Mass466.01
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O2/c24-19-5-1-17(2-6-19)15-29-22-11-3-16(4-12-22)13-18(14-26)23(28)27-21-9-7-20(25)8-10-21/h1-13H,15H2,(H,27,28)/b18-13+
InChIKeyGTESQQVDCNIUKV-QGOAFFKASA-N
XLogP6.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 2063047
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 6026563) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is GTESQQVDCNIUKV-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16BrClN2O2/c24-19-5-1-17(2-6-19)15-29-22-11-3-16(4-12-22)13-18(14-26)23(28)27-21-9-7-20(25)8-10-21/h1-13H,15H2,(H,27,28)/b18-13+.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 467.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6026563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).