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

C26H22O7 — CID 18836008

IUPAC[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(OC)c(OC)c3)c1)C2=O
InChIInChI=1S/C26H22O7/c1-4-31-18-9-10-20-22(15-18)33-24(25(20)27)13-16-6-5-7-19(12-16)32-26(28)17-8-11-21(29-2)23(14-17)30-3/h5-15H,4H2,1-3H3/b24-13-
InChIKeyGSTAGJIBQSFMEJ-CFRMEGHHSA-N
MW446.46 g/mol
LogP4.94
Rot. Bonds7

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

[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 18836008) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID18836008
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(OC)c(OC)c3)c1)C2=O
InChIInChI=1S/C26H22O7/c1-4-31-18-9-10-20-22(15-18)33-24(25(20)27)13-16-6-5-7-19(12-16)32-26(28)17-8-11-21(29-2)23(14-17)30-3/h5-15H,4H2,1-3H3/b24-13-
InChIKeyGSTAGJIBQSFMEJ-CFRMEGHHSA-N
XLogP4.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] benzoate
CID 18835867
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[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-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 18836008) is [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is CCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(OC)c(OC)c3)c1)C2=O.
What is the InChIKey of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is GSTAGJIBQSFMEJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H22O7/c1-4-31-18-9-10-20-22(15-18)33-24(25(20)27)13-16-6-5-7-19(12-16)32-26(28)17-8-11-21(29-2)23(14-17)30-3/h5-15H,4H2,1-3H3/b24-13-.
What are the key properties of [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 446.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 18836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).