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

C29H26N2O4 — CID 70696531

IUPAC(E)-1-(4-hydroxy-2,2-dimethyl-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(O)c3c2OC(C)(C)C3)cc1
InChIInChI=1S/C29H26N2O4/c1-29(2)17-24-26(33)16-14-23(28(24)35-29)25(32)15-11-20-18-31(21-7-5-4-6-8-21)30-27(20)19-9-12-22(34-3)13-10-19/h4-16,18,33H,17H2,1-3H3/b15-11+
InChIKeyYECRYSVZTYTVRW-RVDMUPIBSA-N
MW466.54 g/mol
LogP5.86
Rot. Bonds6

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

(E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 70696531) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID70696531
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(E)-1-(4-hydroxy-2,2-dimethyl-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(O)c3c2OC(C)(C)C3)cc1
InChIInChI=1S/C29H26N2O4/c1-29(2)17-24-26(33)16-14-23(28(24)35-29)25(32)15-11-20-18-31(21-7-5-4-6-8-21)30-27(20)19-9-12-22(34-3)13-10-19/h4-16,18,33H,17H2,1-3H3/b15-11+
InChIKeyYECRYSVZTYTVRW-RVDMUPIBSA-N
XLogP5.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
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)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 70696531) is (E)-1-(4-hydroxy-2,2-dimethyl-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-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-2,2-dimethyl-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(O)c3c2OC(C)(C)C3)cc1.
What is the InChIKey of (E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is YECRYSVZTYTVRW-RVDMUPIBSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-29(2)17-24-26(33)16-14-23(28(24)35-29)25(32)15-11-20-18-31(21-7-5-4-6-8-21)30-27(20)19-9-12-22(34-3)13-10-19/h4-16,18,33H,17H2,1-3H3/b15-11+.
What are the key properties of (E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 466.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 70696531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).