[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

C32H23NO5 — CID 163065208

IUPAC[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESC[C@@H]1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O
InChIInChI=1S/C32H23NO5/c1-21-23(18-22-10-8-9-15-28(22)36-21)19-30-31(34)27-17-16-26(20-29(27)38-30)37-32(35)33(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-21H,1H3/t21-/m0/s1
InChIKeyQXYULVYWWWASHY-NRFANRHFSA-N
MW501.54 g/mol
LogP7.35
Rot. Bonds4

About [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate

[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (PubChem CID 163065208) has the molecular formula C32H23NO5 and a molecular weight of 501.54 g/mol. Its IUPAC name is [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
PubChem CID163065208
Molecular FormulaC32H23NO5
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
SMILESC[C@@H]1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O
InChIInChI=1S/C32H23NO5/c1-21-23(18-22-10-8-9-15-28(22)36-21)19-30-31(34)27-17-16-26(20-29(27)38-30)37-32(35)33(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-21H,1H3/t21-/m0/s1
InChIKeyQXYULVYWWWASHY-NRFANRHFSA-N
XLogP7.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
CID 163040422
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 4836317
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4834760
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4886182
6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4835716
methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
CID 163080962
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate (CID 163065208) is [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is C[C@@H]1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O.
What is the InChIKey of [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
The InChIKey is QXYULVYWWWASHY-NRFANRHFSA-N. The full InChI is InChI=1S/C32H23NO5/c1-21-23(18-22-10-8-9-15-28(22)36-21)19-30-31(34)27-17-16-26(20-29(27)38-30)37-32(35)33(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-21H,1H3/t21-/m0/s1.
What are the key properties of [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate?
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate has a molecular weight of 501.54 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 163065208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).