3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C25H29ClN2O2 — CID 4009281

IUPAC3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCCCCCCCOc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H29ClN2O2/c1-3-4-5-6-7-8-14-30-24-13-12-22(26)17-20(24)16-21(18-27)25(29)28-23-11-9-10-19(2)15-23/h9-13,15-17H,3-8,14H2,1-2H3,(H,28,29)
InChIKeyMAOBLNQTYUVCLJ-UHFFFAOYSA-N
MW424.97 g/mol
LogP6.93
Rot. Bonds11

About 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide

3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 4009281) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID4009281
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCCCCCCCOc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H29ClN2O2/c1-3-4-5-6-7-8-14-30-24-13-12-22(26)17-20(24)16-21(18-27)25(29)28-23-11-9-10-19(2)15-23/h9-13,15-17H,3-8,14H2,1-2H3,(H,28,29)
InChIKeyMAOBLNQTYUVCLJ-UHFFFAOYSA-N
XLogP6.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3892722
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 3522104
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126056257
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 4009281) is 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is CCCCCCCCOc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is MAOBLNQTYUVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-3-4-5-6-7-8-14-30-24-13-12-22(26)17-20(24)16-21(18-27)25(29)28-23-11-9-10-19(2)15-23/h9-13,15-17H,3-8,14H2,1-2H3,(H,28,29).
What are the key properties of 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 424.97 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4009281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).