[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H28N2O7 — CID 56663398

IUPAC[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OC(C)C)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C26H28N2O7/c1-14(2)34-26-18(30-4)9-8-17-21(23(35-24(17)26)16-12-27-28(3)13-16)22(29)15-10-19(31-5)25(33-7)20(11-15)32-6/h8-14H,1-7H3
InChIKeyWDBAWQQAXNCWMA-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.89
Rot. Bonds9

About [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 56663398) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID56663398
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OC(C)C)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C26H28N2O7/c1-14(2)34-26-18(30-4)9-8-17-21(23(35-24(17)26)16-12-27-28(3)13-16)22(29)15-10-19(31-5)25(33-7)20(11-15)32-6/h8-14H,1-7H3
InChIKeyWDBAWQQAXNCWMA-UHFFFAOYSA-N
XLogP4.89
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 56663398) is [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OC(C)C)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WDBAWQQAXNCWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-14(2)34-26-18(30-4)9-8-17-21(23(35-24(17)26)16-12-27-28(3)13-16)22(29)15-10-19(31-5)25(33-7)20(11-15)32-6/h8-14H,1-7H3.
What are the key properties of [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 480.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 56663398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).