1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C24H29N3O5 — CID 70388362

IUPAC1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)C=Cc2cnn(C)c2)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C24H29N3O5/c1-26-16-17(15-25-26)7-8-19(28)20-21(29-2)18-9-13-31-22(18)24(30-3)23(20)32-14-12-27-10-5-4-6-11-27/h7-9,13,15-16H,4-6,10-12,14H2,1-3H3
InChIKeyZKYQXUVTGFNIOW-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.94
Rot. Bonds9

About 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 70388362) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID70388362
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)C=Cc2cnn(C)c2)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C24H29N3O5/c1-26-16-17(15-25-26)7-8-19(28)20-21(29-2)18-9-13-31-22(18)24(30-3)23(20)32-14-12-27-10-5-4-6-11-27/h7-9,13,15-16H,4-6,10-12,14H2,1-3H3
InChIKeyZKYQXUVTGFNIOW-UHFFFAOYSA-N
XLogP3.94
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
CID 3050336
1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
CID 3050337
N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]cyclohexanecarboxamide
CID 3058966
(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
CID 6434320
1-[6-acetyl-7-(2-piperidin-1-ylethoxy)-1-benzofuran-4-yl]ethanone
CID 3021610
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
CID 21152554
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one
CID 57208522
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11467223
(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid
CID 20838258
2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 6434292

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 70388362) is 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1c(C(=O)C=Cc2cnn(C)c2)c(OCCN2CCCCC2)c(OC)c2occc12.
What is the InChIKey of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZKYQXUVTGFNIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-26-16-17(15-25-26)7-8-19(28)20-21(29-2)18-9-13-31-22(18)24(30-3)23(20)32-14-12-27-10-5-4-6-11-27/h7-9,13,15-16H,4-6,10-12,14H2,1-3H3.
What are the key properties of 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 439.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 70388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).