[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate

C24H21NO6 — CID 4836317

IUPAC[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCC1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O
InChIInChI=1S/C24H21NO6/c1-15-17(12-16-4-2-3-5-20(16)29-15)13-22-23(26)19-7-6-18(14-21(19)31-22)30-24(27)25-8-10-28-11-9-25/h2-7,12-15H,8-11H2,1H3
InChIKeyZPLFTSHDSUOVSG-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.84
Rot. Bonds2

About [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate

[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate (PubChem CID 4836317) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
PubChem CID4836317
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCC1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O
InChIInChI=1S/C24H21NO6/c1-15-17(12-16-4-2-3-5-20(16)29-15)13-22-23(26)19-7-6-18(14-21(19)31-22)30-24(27)25-8-10-28-11-9-25/h2-7,12-15H,8-11H2,1H3
InChIKeyZPLFTSHDSUOVSG-UHFFFAOYSA-N
XLogP3.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
[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] 3,4-dimethoxybenzoate
CID 4834760
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 3278356
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 943647
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 5145981
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 5212603
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-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate (CID 4836317) is [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate is CC1Oc2ccccc2C=C1C=C1Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O.
What is the InChIKey of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The InChIKey is ZPLFTSHDSUOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-15-17(12-16-4-2-3-5-20(16)29-15)13-22-23(26)19-7-6-18(14-21(19)31-22)30-24(27)25-8-10-28-11-9-25/h2-7,12-15H,8-11H2,1H3.
What are the key properties of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 4836317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).