(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C23H14Br2ClFN2O2 — CID 126061782

IUPAC(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14Br2ClFN2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-19(27)5-7-20)22(21(25)11-17)31-13-14-2-1-3-18(26)8-14/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyIFZQRTYQCKJSPJ-CXUHLZMHSA-N
MW564.64 g/mol
LogP7.13
Rot. Bonds6

About (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126061782) has the molecular formula C23H14Br2ClFN2O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126061782
Molecular FormulaC23H14Br2ClFN2O2
Molecular Weight564.64 g/mol
Exact Mass561.91
IUPAC Name(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14Br2ClFN2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-19(27)5-7-20)22(21(25)11-17)31-13-14-2-1-3-18(26)8-14/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyIFZQRTYQCKJSPJ-CXUHLZMHSA-N
XLogP7.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 57.13
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)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126052714
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126053246
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126056013
(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126271226
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126054463
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126254033
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126061782) is (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IFZQRTYQCKJSPJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H14Br2ClFN2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-19(27)5-7-20)22(21(25)11-17)31-13-14-2-1-3-18(26)8-14/h1-11H,13H2,(H,29,30)/b16-9+.
What are the key properties of (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 564.64 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126061782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).