N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C24H27ClN2O4 — CID 2791527

IUPACN-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(OC)c(Cl)c2)cc1OC
InChIInChI=1S/C24H27ClN2O4/c1-4-5-6-7-12-31-22-10-8-17(14-23(22)30-3)13-18(16-26)24(28)27-19-9-11-21(29-2)20(25)15-19/h8-11,13-15H,4-7,12H2,1-3H3,(H,27,28)
InChIKeySNCXMXQJILCFKR-UHFFFAOYSA-N
MW442.94 g/mol
LogP5.86
Rot. Bonds11

About N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 2791527) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID2791527
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(OC)c(Cl)c2)cc1OC
InChIInChI=1S/C24H27ClN2O4/c1-4-5-6-7-12-31-22-10-8-17(14-23(22)30-3)13-18(16-26)24(28)27-19-9-11-21(29-2)20(25)15-19/h8-11,13-15H,4-7,12H2,1-3H3,(H,27,28)
InChIKeySNCXMXQJILCFKR-UHFFFAOYSA-N
XLogP5.86
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124555045
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 19174150

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 2791527) is N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(OC)c(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is SNCXMXQJILCFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-5-6-7-12-31-22-10-8-17(14-23(22)30-3)13-18(16-26)24(28)27-19-9-11-21(29-2)20(25)15-19/h8-11,13-15H,4-7,12H2,1-3H3,(H,27,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 442.94 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2791527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).