[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C31H21NO6 — CID 3952799

IUPAC[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccnc1)C2=O
InChIInChI=1S/C31H21NO6/c1-19-29(25-15-22(10-12-26(25)36-19)35-18-20-6-3-2-4-7-20)31(34)37-23-9-11-24-27(16-23)38-28(30(24)33)14-21-8-5-13-32-17-21/h2-17H,18H2,1H3
InChIKeyNAFNERMWKTVNCQ-UHFFFAOYSA-N
MW503.51 g/mol
LogP6.55
Rot. Bonds6

About [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 3952799) has the molecular formula C31H21NO6 and a molecular weight of 503.51 g/mol. Its IUPAC name is [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
PubChem CID3952799
Molecular FormulaC31H21NO6
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC Name[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccnc1)C2=O
InChIInChI=1S/C31H21NO6/c1-19-29(25-15-22(10-12-26(25)36-19)35-18-20-6-3-2-4-7-20)31(34)37-23-9-11-24-27(16-23)38-28(30(24)33)14-21-8-5-13-32-17-21/h2-17H,18H2,1H3
InChIKeyNAFNERMWKTVNCQ-UHFFFAOYSA-N
XLogP6.55
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729641
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
[(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
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729614
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729628
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 3512764
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The IUPAC name of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 3952799) is [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccnc1)C2=O.
What is the InChIKey of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
The InChIKey is NAFNERMWKTVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO6/c1-19-29(25-15-22(10-12-26(25)36-19)35-18-20-6-3-2-4-7-20)31(34)37-23-9-11-24-27(16-23)38-28(30(24)33)14-21-8-5-13-32-17-21/h2-17H,18H2,1H3.
What are the key properties of [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3952799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).