2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C22H22Cl2N2O3 — CID 4504067

IUPAC2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C22H22Cl2N2O3/c1-3-4-5-11-29-19-10-9-15(13-20(19)28-2)12-16(14-25)22(27)26-18-8-6-7-17(23)21(18)24/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,27)
InChIKeyKFFDBZUJXFBTQU-UHFFFAOYSA-N
MW433.34 g/mol
LogP6.12
Rot. Bonds9

About 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 4504067) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID4504067
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1OC
InChIInChI=1S/C22H22Cl2N2O3/c1-3-4-5-11-29-19-10-9-15(13-20(19)28-2)12-16(14-25)22(27)26-18-8-6-7-17(23)21(18)24/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,27)
InChIKeyKFFDBZUJXFBTQU-UHFFFAOYSA-N
XLogP6.12
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 56.12
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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 4504067) is 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1OC.
What is the InChIKey of 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is KFFDBZUJXFBTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-3-4-5-11-29-19-10-9-15(13-20(19)28-2)12-16(14-25)22(27)26-18-8-6-7-17(23)21(18)24/h6-10,12-13H,3-5,11H2,1-2H3,(H,26,27).
What are the key properties of 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 433.34 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4504067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).