2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide

C23H23N3O5 — CID 45166821

IUPAC2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)c(OC)c1OC
InChIInChI=1S/C23H23N3O5/c1-28-19-8-7-18(21(29-2)22(19)30-3)23(27)26-12-16-9-14-5-4-6-17(20(14)31-16)15-10-24-13-25-11-15/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,26,27)
InChIKeySXNGLCLZIRYHHH-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.90
Rot. Bonds7

About 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide

2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (PubChem CID 45166821) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
PubChem CID45166821
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)c(OC)c1OC
InChIInChI=1S/C23H23N3O5/c1-28-19-8-7-18(21(29-2)22(19)30-3)23(27)26-12-16-9-14-5-4-6-17(20(14)31-16)15-10-24-13-25-11-15/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,26,27)
InChIKeySXNGLCLZIRYHHH-UHFFFAOYSA-N
XLogP2.90
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The IUPAC name of 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (CID 45166821) is 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.
What is the SMILES notation for 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The canonical SMILES for 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is COc1ccc(C(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The InChIKey is SXNGLCLZIRYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-28-19-8-7-18(21(29-2)22(19)30-3)23(27)26-12-16-9-14-5-4-6-17(20(14)31-16)15-10-24-13-25-11-15/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,26,27).
What are the key properties of 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide has a molecular weight of 421.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is sourced from PubChem (CID 45166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).