[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

C28H18FNO4 — CID 5264821

IUPAC[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2ccccc2F)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C28H18FNO4/c29-24-14-8-7-9-19(24)17-26-27(31)23-16-15-22(18-25(23)34-26)33-28(32)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-18H
InChIKeyRPBJHZUNBFYTFN-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.78
Rot. Bonds4

About [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (PubChem CID 5264821) has the molecular formula C28H18FNO4 and a molecular weight of 451.45 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
PubChem CID5264821
Molecular FormulaC28H18FNO4
Molecular Weight451.45 g/mol
Exact Mass451.12
IUPAC Name[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESO=C1C(=Cc2ccccc2F)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C28H18FNO4/c29-24-14-8-7-9-19(24)17-26-27(31)23-16-15-22(18-25(23)34-26)33-28(32)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-18H
InChIKeyRPBJHZUNBFYTFN-UHFFFAOYSA-N
XLogP6.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163136137
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 3512764
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 3278356
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (CID 5264821) is [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is O=C1C(=Cc2ccccc2F)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The InChIKey is RPBJHZUNBFYTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FNO4/c29-24-14-8-7-9-19(24)17-26-27(31)23-16-15-22(18-25(23)34-26)33-28(32)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-18H.
What are the key properties of [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate has a molecular weight of 451.45 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 5264821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).