[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C38H26O6 — CID 4729641

IUPAC[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C38H26O6/c1-24-36(32-21-29(17-19-33(32)42-24)41-23-26-8-4-2-5-9-26)38(40)43-30-16-18-31-34(22-30)44-35(37(31)39)20-25-12-14-28(15-13-25)27-10-6-3-7-11-27/h2-22H,23H2,1H3
InChIKeyMEQRETWJUHEFGK-UHFFFAOYSA-N
MW578.62 g/mol
LogP8.82
Rot. Bonds7

About [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 4729641) has the molecular formula C38H26O6 and a molecular weight of 578.62 g/mol. Its IUPAC name is [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
PubChem CID4729641
Molecular FormulaC38H26O6
Molecular Weight578.62 g/mol
Exact Mass578.17
IUPAC Name[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C38H26O6/c1-24-36(32-21-29(17-19-33(32)42-24)41-23-26-8-4-2-5-9-26)38(40)43-30-16-18-31-34(22-30)44-35(37(31)39)20-25-12-14-28(15-13-25)27-10-6-3-7-11-27/h2-22H,23H2,1H3
InChIKeyMEQRETWJUHEFGK-UHFFFAOYSA-N
XLogP8.82
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 19260999
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 5265100
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6198979
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3493179
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3952799
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6220333
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265126
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265125

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The IUPAC name of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 4729641) is [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The InChIKey is MEQRETWJUHEFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O6/c1-24-36(32-21-29(17-19-33(32)42-24)41-23-26-8-4-2-5-9-26)38(40)43-30-16-18-31-34(22-30)44-35(37(31)39)20-25-12-14-28(15-13-25)27-10-6-3-7-11-27/h2-22H,23H2,1H3.
What are the key properties of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 578.62 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4729641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).