methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

C30H21NO6 — CID 5264826

IUPACmethyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C30H21NO6/c1-35-29(33)21-14-12-20(13-15-21)18-27-28(32)25-17-16-24(19-26(25)37-27)36-30(34)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3
InChIKeyPDMSQGCFXIOEBJ-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.43
Rot. Bonds5

About methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 5264826) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID5264826
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Namemethyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C30H21NO6/c1-35-29(33)21-14-12-20(13-15-21)18-27-28(32)25-17-16-24(19-26(25)37-27)36-30(34)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3
InChIKeyPDMSQGCFXIOEBJ-UHFFFAOYSA-N
XLogP6.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate with MolForge

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Related Compounds

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-diphenylcarbamate
CID 18836015
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 3512764
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (CID 5264826) is methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is PDMSQGCFXIOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO6/c1-35-29(33)21-14-12-20(13-15-21)18-27-28(32)25-17-16-24(19-26(25)37-27)36-30(34)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19H,1H3.
What are the key properties of methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 491.50 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 5264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).