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

C23H13BrCl4N2O2 — CID 124534776

IUPAC(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H13BrCl4N2O2/c24-16-5-7-21(32-12-13-4-6-17(25)10-19(13)27)14(9-16)8-15(11-29)23(31)30-20-3-1-2-18(26)22(20)28/h1-10H,12H2,(H,30,31)/b15-8-
InChIKeyRJHBDNSCEWQWIM-NVNXTCNLSA-N
MW571.09 g/mol
LogP8.19
Rot. Bonds6

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

(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534776) has the molecular formula C23H13BrCl4N2O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID124534776
Molecular FormulaC23H13BrCl4N2O2
Molecular Weight571.09 g/mol
Exact Mass567.89
IUPAC Name(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H13BrCl4N2O2/c24-16-5-7-21(32-12-13-4-6-17(25)10-19(13)27)14(9-16)8-15(11-29)23(31)30-20-3-1-2-18(26)22(20)28/h1-10H,12H2,(H,30,31)/b15-8-
InChIKeyRJHBDNSCEWQWIM-NVNXTCNLSA-N
XLogP8.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 58.19
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)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 124541706
(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-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18229567
(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-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126056810

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534776) is (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is RJHBDNSCEWQWIM-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H13BrCl4N2O2/c24-16-5-7-21(32-12-13-4-6-17(25)10-19(13)27)14(9-16)8-15(11-29)23(31)30-20-3-1-2-18(26)22(20)28/h1-10H,12H2,(H,30,31)/b15-8-.
What are the key properties of (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 571.09 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).