(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C23H16BrFN2O2 — CID 94851228

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O2/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+
InChIKeyJXPMWKYVZLAUIW-QGOAFFKASA-N
MW451.30 g/mol
LogP5.71
Rot. Bonds6

About (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 94851228) has the molecular formula C23H16BrFN2O2 and a molecular weight of 451.30 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID94851228
Molecular FormulaC23H16BrFN2O2
Molecular Weight451.30 g/mol
Exact Mass450.04
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O2/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+
InChIKeyJXPMWKYVZLAUIW-QGOAFFKASA-N
XLogP5.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 55.71
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'}

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 94851228) is (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is JXPMWKYVZLAUIW-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16BrFN2O2/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]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 451.30 g/mol, XLogP of 5.71, 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]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 94851228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).