(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

C35H30N2O3 — CID 70692424

IUPAC(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2OCc2ccccc2)O1
InChIInChI=1S/C35H30N2O3/c1-35(2)22-30-32(40-35)21-19-29(34(30)39-24-25-12-6-3-7-13-25)31(38)20-18-27-23-37(28-16-10-5-11-17-28)36-33(27)26-14-8-4-9-15-26/h3-21,23H,22,24H2,1-2H3/b20-18+
InChIKeyNYMAGQFJEBQNBF-CZIZESTLSA-N
MW526.64 g/mol
LogP7.73
Rot. Bonds8

About (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 70692424) has the molecular formula C35H30N2O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID70692424
Molecular FormulaC35H30N2O3
Molecular Weight526.64 g/mol
Exact Mass526.23
IUPAC Name(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
SMILESCC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2OCc2ccccc2)O1
InChIInChI=1S/C35H30N2O3/c1-35(2)22-30-32(40-35)21-19-29(34(30)39-24-25-12-6-3-7-13-25)31(38)20-18-27-23-37(28-16-10-5-11-17-28)36-33(27)26-14-8-4-9-15-26/h3-21,23H,22,24H2,1-2H3/b20-18+
InChIKeyNYMAGQFJEBQNBF-CZIZESTLSA-N
XLogP7.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.73
H-Bond Donors ≤ 50
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-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (CID 70692424) is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is CC1(C)Cc2c(ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2OCc2ccccc2)O1.
What is the InChIKey of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NYMAGQFJEBQNBF-CZIZESTLSA-N. The full InChI is InChI=1S/C35H30N2O3/c1-35(2)22-30-32(40-35)21-19-29(34(30)39-24-25-12-6-3-7-13-25)31(38)20-18-27-23-37(28-16-10-5-11-17-28)36-33(27)26-14-8-4-9-15-26/h3-21,23H,22,24H2,1-2H3/b20-18+.
What are the key properties of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 526.64 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-5-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 70692424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).