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

C24H18O5 — CID 18835867

IUPAC[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C24H18O5/c1-2-27-18-11-12-20-21(15-18)29-22(23(20)25)14-16-7-6-10-19(13-16)28-24(26)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-14-
InChIKeyUKUVGFONJNERAW-HMAPJEAMSA-N
MW386.40 g/mol
LogP4.92
Rot. Bonds5

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

[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate (PubChem CID 18835867) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
PubChem CID18835867
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccccc3)c1)C2=O
InChIInChI=1S/C24H18O5/c1-2-27-18-11-12-20-21(15-18)29-22(23(20)25)14-16-7-6-10-19(13-16)28-24(26)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-14-
InChIKeyUKUVGFONJNERAW-HMAPJEAMSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] morpholine-4-carboxylate
CID 7243351
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate (CID 18835867) is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate is CCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccccc3)c1)C2=O.
What is the InChIKey of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate?
The InChIKey is UKUVGFONJNERAW-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H18O5/c1-2-27-18-11-12-20-21(15-18)29-22(23(20)25)14-16-7-6-10-19(13-16)28-24(26)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-14-.
What are the key properties of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate?
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate has a molecular weight of 386.40 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 18835867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).