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

C21H18N2O4 — CID 4861887

IUPAC2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=CC2=Cc3cccc(OC)c3OC2)cc1
InChIInChI=1S/C21H18N2O4/c1-25-18-8-6-17(7-9-18)23-21(24)16(12-22)11-14-10-15-4-3-5-19(26-2)20(15)27-13-14/h3-11H,13H2,1-2H3,(H,23,24)
InChIKeyYWJJQGUAHUBBLB-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.57
Rot. Bonds5

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

2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4861887) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID4861887
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=CC2=Cc3cccc(OC)c3OC2)cc1
InChIInChI=1S/C21H18N2O4/c1-25-18-8-6-17(7-9-18)23-21(24)16(12-22)11-14-10-15-4-3-5-19(26-2)20(15)27-13-14/h3-11H,13H2,1-2H3,(H,23,24)
InChIKeyYWJJQGUAHUBBLB-UHFFFAOYSA-N
XLogP3.57
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.57
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

methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
CID 4861892
2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 4861893
(Z)-2-cyano-3-(8-methoxy-2-methyl-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 23428433
(E)-2-cyano-3-(7-methoxy-2H-chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24604430
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(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-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 4861887) is 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=CC2=Cc3cccc(OC)c3OC2)cc1.
What is the InChIKey of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YWJJQGUAHUBBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-18-8-6-17(7-9-18)23-21(24)16(12-22)11-14-10-15-4-3-5-19(26-2)20(15)27-13-14/h3-11H,13H2,1-2H3,(H,23,24).
What are the key properties of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4861887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).