(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide

C24H18Br2N2O2 — CID 126032921

IUPAC(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H18Br2N2O2/c1-16-7-5-6-10-22(16)28-24(29)19(14-27)11-18-12-20(25)13-21(26)23(18)30-15-17-8-3-2-4-9-17/h2-13H,15H2,1H3,(H,28,29)/b19-11+
InChIKeyOBWFDYGOUHKNHC-YBFXNURJSA-N
MW526.23 g/mol
LogP6.64
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126032921) has the molecular formula C24H18Br2N2O2 and a molecular weight of 526.23 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID126032921
Molecular FormulaC24H18Br2N2O2
Molecular Weight526.23 g/mol
Exact Mass523.97
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H18Br2N2O2/c1-16-7-5-6-10-22(16)28-24(29)19(14-27)11-18-12-20(25)13-21(26)23(18)30-15-17-8-3-2-4-9-17/h2-13H,15H2,1H3,(H,28,29)/b19-11+
InChIKeyOBWFDYGOUHKNHC-YBFXNURJSA-N
XLogP6.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.23
LogP ≤ 56.64
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)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126379521
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126261701
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126056509
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126267747
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126255077

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide (CID 126032921) is (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is OBWFDYGOUHKNHC-YBFXNURJSA-N. The full InChI is InChI=1S/C24H18Br2N2O2/c1-16-7-5-6-10-22(16)28-24(29)19(14-27)11-18-12-20(25)13-21(26)23(18)30-15-17-8-3-2-4-9-17/h2-13H,15H2,1H3,(H,28,29)/b19-11+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 526.23 g/mol, XLogP of 6.64, 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-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126032921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).