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

C25H20O7 — CID 18836006

IUPAC[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C25H20O7/c1-28-17-9-10-18-21(14-17)31-23(24(18)26)12-15-6-4-5-7-19(15)32-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3/b23-12-
InChIKeyYQOLUFWFJPRLGD-FMCGGJTJSA-N
MW432.43 g/mol
LogP4.55
Rot. Bonds6

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

[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 18836006) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID18836006
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C25H20O7/c1-28-17-9-10-18-21(14-17)31-23(24(18)26)12-15-6-4-5-7-19(15)32-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3/b23-12-
InChIKeyYQOLUFWFJPRLGD-FMCGGJTJSA-N
XLogP4.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.55
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

[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylbenzoate
CID 18835885
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 18836006) is [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccc(OC)c(OC)c1)C2=O.
What is the InChIKey of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is YQOLUFWFJPRLGD-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H20O7/c1-28-17-9-10-18-21(14-17)31-23(24(18)26)12-15-6-4-5-7-19(15)32-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3/b23-12-.
What are the key properties of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 432.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 18836006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).