(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

C23H22N2O5 — CID 122414205

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H22N2O5/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25)/b4-3+
InChIKeyJZRFTYGPPMEHMO-ONEGZZNKSA-N
MW406.44 g/mol
LogP2.90
Rot. Bonds7

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 122414205) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID122414205
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C23H22N2O5/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25)/b4-3+
InChIKeyJZRFTYGPPMEHMO-ONEGZZNKSA-N
XLogP2.90
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (CID 122414205) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is JZRFTYGPPMEHMO-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25)/b4-3+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 406.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 122414205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).