[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C24H22N2O7 — CID 24880182

IUPAC[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(Nc3cccnc3)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C24H22N2O7/c1-29-16-8-7-15-19(20(27)13-10-17(30-2)23(32-4)18(11-13)31-3)24(33-22(15)21(16)28)26-14-6-5-9-25-12-14/h5-12,26,28H,1-4H3
InChIKeyBKFQEKNXJUEGRK-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.54
Rot. Bonds8

About [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 24880182) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID24880182
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(Nc3cccnc3)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C24H22N2O7/c1-29-16-8-7-15-19(20(27)13-10-17(30-2)23(32-4)18(11-13)31-3)24(33-22(15)21(16)28)26-14-6-5-9-25-12-14/h5-12,26,28H,1-4H3
InChIKeyBKFQEKNXJUEGRK-UHFFFAOYSA-N
XLogP4.54
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 24880182) is [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(Nc3cccnc3)oc3c(O)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is BKFQEKNXJUEGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-29-16-8-7-15-19(20(27)13-10-17(30-2)23(32-4)18(11-13)31-3)24(33-22(15)21(16)28)26-14-6-5-9-25-12-14/h5-12,26,28H,1-4H3.
What are the key properties of [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 450.45 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-6-methoxy-2-(pyridin-3-ylamino)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 24880182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).