(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C36H32N2O4 — CID 70686108

IUPAC(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1
InChIInChI=1S/C36H32N2O4/c1-36(2)22-31-33(41-24-25-10-6-4-7-11-25)21-19-30(35(31)42-36)32(39)20-16-27-23-38(28-12-8-5-9-13-28)37-34(27)26-14-17-29(40-3)18-15-26/h4-21,23H,22,24H2,1-3H3/b20-16+
InChIKeyAAVPJZRRJCNZQB-CAPFRKAQSA-N
MW556.66 g/mol
LogP7.74
Rot. Bonds9

About (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 70686108) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID70686108
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1
InChIInChI=1S/C36H32N2O4/c1-36(2)22-31-33(41-24-25-10-6-4-7-11-25)21-19-30(35(31)42-36)32(39)20-16-27-23-38(28-12-8-5-9-13-28)37-34(27)26-14-17-29(40-3)18-15-26/h4-21,23H,22,24H2,1-3H3/b20-16+
InChIKeyAAVPJZRRJCNZQB-CAPFRKAQSA-N
XLogP7.74
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 5407918
CID 5407918
CID 980571
CID 980571
CID 692803
CID 692803
CID 786636
CID 786636
CID 1325433
CID 1325433
CID 1337533
CID 1337533
CID 2345722
CID 2345722
CID 3242993
CID 3242993
CID 5408594
CID 5408594
CID 137640885
CID 137640885
CID 137660598
CID 137660598
CID 980567
CID 980567

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 70686108) is (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1.
What is the InChIKey of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is AAVPJZRRJCNZQB-CAPFRKAQSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-36(2)22-31-33(41-24-25-10-6-4-7-11-25)21-19-30(35(31)42-36)32(39)20-16-27-23-38(28-12-8-5-9-13-28)37-34(27)26-14-17-29(40-3)18-15-26/h4-21,23H,22,24H2,1-3H3/b20-16+.
What are the key properties of (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 556.66 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 70686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).