(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C26H18BrCl3N2O2 — CID 124534736

IUPAC(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H18BrCl3N2O2/c1-2-6-17-11-16(13-20(27)25(17)34-15-18-7-3-4-8-21(18)28)12-19(14-31)26(33)32-23-10-5-9-22(29)24(23)30/h2-5,7-13H,1,6,15H2,(H,32,33)/b19-12-
InChIKeyJKLSUGPVNNJPNH-UNOMPAQXSA-N
MW576.71 g/mol
LogP8.26
Rot. Bonds8

About (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534736) has the molecular formula C26H18BrCl3N2O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID124534736
Molecular FormulaC26H18BrCl3N2O2
Molecular Weight576.71 g/mol
Exact Mass573.96
IUPAC Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H18BrCl3N2O2/c1-2-6-17-11-16(13-20(27)25(17)34-15-18-7-3-4-8-21(18)28)12-19(14-31)26(33)32-23-10-5-9-22(29)24(23)30/h2-5,7-13H,1,6,15H2,(H,32,33)/b19-12-
InChIKeyJKLSUGPVNNJPNH-UNOMPAQXSA-N
XLogP8.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545
ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 124534549
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(Z)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602562
(Z)-3-[3-bromo-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602566
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534688
methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2350332

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534736) is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is JKLSUGPVNNJPNH-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H18BrCl3N2O2/c1-2-6-17-11-16(13-20(27)25(17)34-15-18-7-3-4-8-21(18)28)12-19(14-31)26(33)32-23-10-5-9-22(29)24(23)30/h2-5,7-13H,1,6,15H2,(H,32,33)/b19-12-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 576.71 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).