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

C21H19NO6 — CID 5212603

IUPAC[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCOc1cccc(C=C2Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1
InChIInChI=1S/C21H19NO6/c1-25-15-4-2-3-14(11-15)12-19-20(23)17-6-5-16(13-18(17)28-19)27-21(24)22-7-9-26-10-8-22/h2-6,11-13H,7-10H2,1H3
InChIKeyKKEDOZSLRSAEMU-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.14
Rot. Bonds3

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

[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate (PubChem CID 5212603) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
PubChem CID5212603
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
SMILESCOc1cccc(C=C2Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1
InChIInChI=1S/C21H19NO6/c1-25-15-4-2-3-14(11-15)12-19-20(23)17-6-5-16(13-18(17)28-19)27-21(24)22-7-9-26-10-8-22/h2-6,11-13H,7-10H2,1H3
InChIKeyKKEDOZSLRSAEMU-UHFFFAOYSA-N
XLogP3.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.14
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-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 5145981
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
CID 7243351
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
[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
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 4836317
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate (CID 5212603) is [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate is COc1cccc(C=C2Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
The InChIKey is KKEDOZSLRSAEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-25-15-4-2-3-14(11-15)12-19-20(23)17-6-5-16(13-18(17)28-19)27-21(24)22-7-9-26-10-8-22/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate?
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 5212603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).