[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate

C22H21NO6 — CID 7243351

IUPAC[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)N3CCOCC3)c1)C2=O
InChIInChI=1S/C22H21NO6/c1-2-27-16-6-7-18-19(14-16)29-20(21(18)24)13-15-4-3-5-17(12-15)28-22(25)23-8-10-26-11-9-23/h3-7,12-14H,2,8-11H2,1H3/b20-13-
InChIKeySRZSTHLQUFITAE-MOSHPQCFSA-N
MW395.41 g/mol
LogP3.53
Rot. Bonds4

About [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate

[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate (PubChem CID 7243351) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
PubChem CID7243351
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)N3CCOCC3)c1)C2=O
InChIInChI=1S/C22H21NO6/c1-2-27-16-6-7-18-19(14-16)29-20(21(18)24)13-15-4-3-5-17(12-15)28-22(25)23-8-10-26-11-9-23/h3-7,12-14H,2,8-11H2,1H3/b20-13-
InChIKeySRZSTHLQUFITAE-MOSHPQCFSA-N
XLogP3.53
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate (CID 7243351) is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate is CCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)N3CCOCC3)c1)C2=O.
What is the InChIKey of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate?
The InChIKey is SRZSTHLQUFITAE-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21NO6/c1-2-27-16-6-7-18-19(14-16)29-20(21(18)24)13-15-4-3-5-17(12-15)28-22(25)23-8-10-26-11-9-23/h3-7,12-14H,2,8-11H2,1H3/b20-13-.
What are the key properties of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate?
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 7243351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).