(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide

C25H20Cl2N2O2 — CID 44808266

IUPAC(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17(19-5-3-2-4-6-19)29-25(30)21(15-28)13-18-7-11-23(12-8-18)31-16-20-9-10-22(26)14-24(20)27/h2-14,17H,16H2,1H3,(H,29,30)/b21-13+
InChIKeyMYVYWVXJXYVNJY-FYJGNVAPSA-N
MW451.35 g/mol
LogP6.36
Rot. Bonds7

About (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide (PubChem CID 44808266) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
PubChem CID44808266
Molecular FormulaC25H20Cl2N2O2
Molecular Weight451.35 g/mol
Exact Mass450.09
IUPAC Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17(19-5-3-2-4-6-19)29-25(30)21(15-28)13-18-7-11-23(12-8-18)31-16-20-9-10-22(26)14-24(20)27/h2-14,17H,16H2,1H3,(H,29,30)/b21-13+
InChIKeyMYVYWVXJXYVNJY-FYJGNVAPSA-N
XLogP6.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.36
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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 171138880
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 124651830

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide (CID 44808266) is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is MYVYWVXJXYVNJY-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-17(19-5-3-2-4-6-19)29-25(30)21(15-28)13-18-7-11-23(12-8-18)31-16-20-9-10-22(26)14-24(20)27/h2-14,17H,16H2,1H3,(H,29,30)/b21-13+.
What are the key properties of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 451.35 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 44808266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).