(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C24H18Cl2N2O3 — CID 124646631

IUPAC(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-30-22-8-6-21(7-9-22)28-24(29)18(14-27)12-17-13-20(26)5-10-23(17)31-15-16-3-2-4-19(25)11-16/h2-13H,15H2,1H3,(H,28,29)/b18-12+
InChIKeyOPUZJYOWJSPINY-LDADJPATSA-N
MW453.33 g/mol
LogP6.13
Rot. Bonds7

About (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 124646631) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID124646631
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Name(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-30-22-8-6-21(7-9-22)28-24(29)18(14-27)12-17-13-20(26)5-10-23(17)31-15-16-3-2-4-19(25)11-16/h2-13H,15H2,1H3,(H,28,29)/b18-12+
InChIKeyOPUZJYOWJSPINY-LDADJPATSA-N
XLogP6.13
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126272637
(E)-3-[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 6309933
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3656998
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17269621
(E)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126389241
(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 124646614

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 124646631) is (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1.
What is the InChIKey of (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is OPUZJYOWJSPINY-LDADJPATSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-30-22-8-6-21(7-9-22)28-24(29)18(14-27)12-17-13-20(26)5-10-23(17)31-15-16-3-2-4-19(25)11-16/h2-13H,15H2,1H3,(H,28,29)/b18-12+.
What are the key properties of (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 453.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124646631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).