(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

C22H20N2O4 — CID 122414199

IUPAC(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)c1
InChIInChI=1S/C22H20N2O4/c1-27-19-9-14(13-25)8-17(11-19)20-12-18(23-24-20)3-4-21(26)15-2-5-22-16(10-15)6-7-28-22/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24)/b4-3+
InChIKeyBSUUHQDSEZVBMO-ONEGZZNKSA-N
MW376.41 g/mol
LogP3.41
Rot. Bonds6

About (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414199) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414199
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)c1
InChIInChI=1S/C22H20N2O4/c1-27-19-9-14(13-25)8-17(11-19)20-12-18(23-24-20)3-4-21(26)15-2-5-22-16(10-15)6-7-28-22/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24)/b4-3+
InChIKeyBSUUHQDSEZVBMO-ONEGZZNKSA-N
XLogP3.41
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414199) is (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)c1.
What is the InChIKey of (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is BSUUHQDSEZVBMO-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-19-9-14(13-25)8-17(11-19)20-12-18(23-24-20)3-4-21(26)15-2-5-22-16(10-15)6-7-28-22/h2-5,8-12,25H,6-7,13H2,1H3,(H,23,24)/b4-3+.
What are the key properties of (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 376.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).