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

C24H17Br2ClN2O2 — CID 126048987

IUPAC(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H17Br2ClN2O2/c25-20-11-18(10-19(13-28)24(30)29-14-16-4-2-1-3-5-16)23(22(26)12-20)31-15-17-6-8-21(27)9-7-17/h1-12H,14-15H2,(H,29,30)/b19-10+
InChIKeyNIDDVJLDYDUHNB-VXLYETTFSA-N
MW560.67 g/mol
LogP6.67
Rot. Bonds7

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

(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126048987) has the molecular formula C24H17Br2ClN2O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126048987
Molecular FormulaC24H17Br2ClN2O2
Molecular Weight560.67 g/mol
Exact Mass557.93
IUPAC Name(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H17Br2ClN2O2/c25-20-11-18(10-19(13-28)24(30)29-14-16-4-2-1-3-5-16)23(22(26)12-20)31-15-17-6-8-21(27)9-7-17/h1-12H,14-15H2,(H,29,30)/b19-10+
InChIKeyNIDDVJLDYDUHNB-VXLYETTFSA-N
XLogP6.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.67
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

(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126379521
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126255077
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126048987) is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is NIDDVJLDYDUHNB-VXLYETTFSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O2/c25-20-11-18(10-19(13-28)24(30)29-14-16-4-2-1-3-5-16)23(22(26)12-20)31-15-17-6-8-21(27)9-7-17/h1-12H,14-15H2,(H,29,30)/b19-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 560.67 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126048987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).