(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C25H19BrCl2N2O2 — CID 124541094

IUPAC(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C25H19BrCl2N2O2/c1-15-3-7-23(16(2)9-15)30-25(31)19(13-29)11-18-12-20(26)5-8-24(18)32-14-17-4-6-21(27)22(28)10-17/h3-12H,14H2,1-2H3,(H,30,31)/b19-11+
InChIKeyNFKGYJUGWKZARL-YBFXNURJSA-N
MW530.25 g/mol
LogP7.50
Rot. Bonds6

About (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 124541094) has the molecular formula C25H19BrCl2N2O2 and a molecular weight of 530.25 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID124541094
Molecular FormulaC25H19BrCl2N2O2
Molecular Weight530.25 g/mol
Exact Mass528.00
IUPAC Name(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C25H19BrCl2N2O2/c1-15-3-7-23(16(2)9-15)30-25(31)19(13-29)11-18-12-20(26)5-8-24(18)32-14-17-4-6-21(27)22(28)10-17/h3-12H,14H2,1-2H3,(H,30,31)/b19-11+
InChIKeyNFKGYJUGWKZARL-YBFXNURJSA-N
XLogP7.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.25
LogP ≤ 57.50
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-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126259211
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2262674

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 124541094) is (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)c(C)c1.
What is the InChIKey of (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is NFKGYJUGWKZARL-YBFXNURJSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O2/c1-15-3-7-23(16(2)9-15)30-25(31)19(13-29)11-18-12-20(26)5-8-24(18)32-14-17-4-6-21(27)22(28)10-17/h3-12H,14H2,1-2H3,(H,30,31)/b19-11+.
What are the key properties of (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 530.25 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 124541094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).