4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide

C19H21N3O5 — CID 175480545

IUPAC4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnn3)c(C(C)(CO)CO)c2c1C(N)=O
InChIInChI=1S/C19H21N3O5/c1-11-15(18(20)25)16-13(27-11)5-6-14(17(16)19(2,9-23)10-24)26-8-12-4-3-7-21-22-12/h3-7,23-24H,8-10H2,1-2H3,(H2,20,25)
InChIKeyVPYCLLKVDCEJAM-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.45
Rot. Bonds7

About 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide

4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide (PubChem CID 175480545) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
PubChem CID175480545
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnn3)c(C(C)(CO)CO)c2c1C(N)=O
InChIInChI=1S/C19H21N3O5/c1-11-15(18(20)25)16-13(27-11)5-6-14(17(16)19(2,9-23)10-24)26-8-12-4-3-7-21-22-12/h3-7,23-24H,8-10H2,1-2H3,(H2,20,25)
InChIKeyVPYCLLKVDCEJAM-UHFFFAOYSA-N
XLogP1.45
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide (CID 175480545) is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnn3)c(C(C)(CO)CO)c2c1C(N)=O.
What is the InChIKey of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The InChIKey is VPYCLLKVDCEJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11-15(18(20)25)16-13(27-11)5-6-14(17(16)19(2,9-23)10-24)26-8-12-4-3-7-21-22-12/h3-7,23-24H,8-10H2,1-2H3,(H2,20,25).
What are the key properties of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).