(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C25H28Cl2N2O3 — CID 124542415

IUPAC(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCCCCCOc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28Cl2N2O3/c1-3-4-5-6-7-8-13-32-24-22(27)15-18(16-23(24)31-2)14-19(17-28)25(30)29-21-11-9-20(26)10-12-21/h9-12,14-16H,3-8,13H2,1-2H3,(H,29,30)/b19-14-
InChIKeyDMDWDLSWRHZLHB-RGEXLXHISA-N
MW475.42 g/mol
LogP7.29
Rot. Bonds12

About (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 124542415) has the molecular formula C25H28Cl2N2O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID124542415
Molecular FormulaC25H28Cl2N2O3
Molecular Weight475.42 g/mol
Exact Mass474.15
IUPAC Name(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCCCCCOc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28Cl2N2O3/c1-3-4-5-6-7-8-13-32-24-22(27)15-18(16-23(24)31-2)14-19(17-28)25(30)29-21-11-9-20(26)10-12-21/h9-12,14-16H,3-8,13H2,1-2H3,(H,29,30)/b19-14-
InChIKeyDMDWDLSWRHZLHB-RGEXLXHISA-N
XLogP7.29
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6064826
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 124542415) is (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is CCCCCCCCOc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is DMDWDLSWRHZLHB-RGEXLXHISA-N. The full InChI is InChI=1S/C25H28Cl2N2O3/c1-3-4-5-6-7-8-13-32-24-22(27)15-18(16-23(24)31-2)14-19(17-28)25(30)29-21-11-9-20(26)10-12-21/h9-12,14-16H,3-8,13H2,1-2H3,(H,29,30)/b19-14-.
What are the key properties of (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 475.42 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 124542415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).