(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

C22H20N2O4 — CID 23428433

IUPAC(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\C2=Cc3cccc(OC)c3OC2C)cc1
InChIInChI=1S/C22H20N2O4/c1-14-16(11-15-5-4-6-20(27-3)21(15)28-14)12-17(13-23)22(25)24-18-7-9-19(26-2)10-8-18/h4-12,14H,1-3H3,(H,24,25)/b17-12-
InChIKeyMSMDDHQLSGTJLV-ATVHPVEESA-N
MW376.41 g/mol
LogP3.96
Rot. Bonds5

About (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 23428433) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID23428433
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\C2=Cc3cccc(OC)c3OC2C)cc1
InChIInChI=1S/C22H20N2O4/c1-14-16(11-15-5-4-6-20(27-3)21(15)28-14)12-17(13-23)22(25)24-18-7-9-19(26-2)10-8-18/h4-12,14H,1-3H3,(H,24,25)/b17-12-
InChIKeyMSMDDHQLSGTJLV-ATVHPVEESA-N
XLogP3.96
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 4861887
(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 749229
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-3-(5-bromofuran-2-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2184164
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 23428433) is (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\C2=Cc3cccc(OC)c3OC2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MSMDDHQLSGTJLV-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-16(11-15-5-4-6-20(27-3)21(15)28-14)12-17(13-23)22(25)24-18-7-9-19(26-2)10-8-18/h4-12,14H,1-3H3,(H,24,25)/b17-12-.
What are the key properties of (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 376.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 23428433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).