(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C25H18BrCl3N2O2 — CID 126233782

IUPAC(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)c1ccccc1
InChIInChI=1S/C25H18BrCl3N2O2/c1-15(18-5-3-2-4-6-18)31-25(32)19(13-30)9-17-10-20(26)24(23(29)12-17)33-14-16-7-8-21(27)22(28)11-16/h2-12,15H,14H2,1H3,(H,31,32)/b19-9-/t15-/m1/s1
InChIKeyQJFURUDPYRGIHJ-HBFFOVPNSA-N
MW564.69 g/mol
LogP7.77
Rot. Bonds7

About (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126233782) has the molecular formula C25H18BrCl3N2O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126233782
Molecular FormulaC25H18BrCl3N2O2
Molecular Weight564.69 g/mol
Exact Mass561.96
IUPAC Name(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)c1ccccc1
InChIInChI=1S/C25H18BrCl3N2O2/c1-15(18-5-3-2-4-6-18)31-25(32)19(13-30)9-17-10-20(26)24(23(29)12-17)33-14-16-7-8-21(27)22(28)11-16/h2-12,15H,14H2,1H3,(H,31,32)/b19-9-/t15-/m1/s1
InChIKeyQJFURUDPYRGIHJ-HBFFOVPNSA-N
XLogP7.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.77
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-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957
(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126245367
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126256433
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126236686
(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126259211
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666
(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126226695

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126233782) is (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1)c1ccccc1.
What is the InChIKey of (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is QJFURUDPYRGIHJ-HBFFOVPNSA-N. The full InChI is InChI=1S/C25H18BrCl3N2O2/c1-15(18-5-3-2-4-6-18)31-25(32)19(13-30)9-17-10-20(26)24(23(29)12-17)33-14-16-7-8-21(27)22(28)11-16/h2-12,15H,14H2,1H3,(H,31,32)/b19-9-/t15-/m1/s1.
What are the key properties of (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 564.69 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126233782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).