(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one

C20H20N2O4 — CID 154700821

IUPAC(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
SMILESCOc1cc(C)c(OC)c2c(-c3ccc(C)o3)c(/C=C/C(C)=O)nnc12
InChIInChI=1S/C20H20N2O4/c1-11-10-16(24-4)19-18(20(11)25-5)17(15-9-7-13(3)26-15)14(21-22-19)8-6-12(2)23/h6-10H,1-5H3/b8-6+
InChIKeyBKFHSPZMUQTONJ-SOFGYWHQSA-N
MW352.39 g/mol
LogP4.13
Rot. Bonds5

About (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one

(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one (PubChem CID 154700821) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
PubChem CID154700821
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
SMILESCOc1cc(C)c(OC)c2c(-c3ccc(C)o3)c(/C=C/C(C)=O)nnc12
InChIInChI=1S/C20H20N2O4/c1-11-10-16(24-4)19-18(20(11)25-5)17(15-9-7-13(3)26-15)14(21-22-19)8-6-12(2)23/h6-10H,1-5H3/b8-6+
InChIKeyBKFHSPZMUQTONJ-SOFGYWHQSA-N
XLogP4.13
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one
CID 154700785
(E)-3-(5-methylfuran-2-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26101754
3,4,5-trimethoxy-N-[4-(5-methylfuran-2-yl)phenyl]benzamide
CID 1150730
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
3-fluoro-2-(5-formylfuran-2-yl)-4,5-dimethoxybenzamide
CID 169335091
N-(4,5-dimethoxy-2-methylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75618524
2-(2,5-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,3,4-oxadiazole
CID 644574
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
CID 135340256
(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
CID 155537820
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one (CID 154700821) is (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one is COc1cc(C)c(OC)c2c(-c3ccc(C)o3)c(/C=C/C(C)=O)nnc12.
What is the InChIKey of (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one?
The InChIKey is BKFHSPZMUQTONJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11-10-16(24-4)19-18(20(11)25-5)17(15-9-7-13(3)26-15)14(21-22-19)8-6-12(2)23/h6-10H,1-5H3/b8-6+.
What are the key properties of (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one?
(E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one has a molecular weight of 352.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5,8-dimethoxy-6-methyl-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 154700821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).