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

C21H20Cl2N2O3 — CID 3838575

IUPAC2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-27-10-4-9-25-21(26)17(13-24)11-15-5-2-3-6-20(15)28-14-16-7-8-18(22)12-19(16)23/h2-3,5-8,11-12H,4,9-10,14H2,1H3,(H,25,26)
InChIKeyIKFACOXOCJSUDM-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.63
Rot. Bonds9

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

2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 3838575) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID3838575
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-27-10-4-9-25-21(26)17(13-24)11-15-5-2-3-6-20(15)28-14-16-7-8-18(22)12-19(16)23/h2-3,5-8,11-12H,4,9-10,14H2,1H3,(H,25,26)
InChIKeyIKFACOXOCJSUDM-UHFFFAOYSA-N
XLogP4.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.63
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)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(Z)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646676
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide (CID 3838575) is 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is IKFACOXOCJSUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-27-10-4-9-25-21(26)17(13-24)11-15-5-2-3-6-20(15)28-14-16-7-8-18(22)12-19(16)23/h2-3,5-8,11-12H,4,9-10,14H2,1H3,(H,25,26).
What are the key properties of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide?
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 419.31 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 3838575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).