[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate

C28H22O7 — CID 4834760

IUPAC[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1OC
InChIInChI=1S/C28H22O7/c1-16-19(12-17-6-4-5-7-22(17)33-16)14-26-27(29)21-10-9-20(15-24(21)35-26)34-28(30)18-8-11-23(31-2)25(13-18)32-3/h4-16H,1-3H3
InChIKeyCVONHWSBCHVSDE-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.25
Rot. Bonds5

About [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate

[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate (PubChem CID 4834760) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
PubChem CID4834760
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1OC
InChIInChI=1S/C28H22O7/c1-16-19(12-17-6-4-5-7-22(17)33-16)14-26-27(29)21-10-9-20(15-24(21)35-26)34-28(30)18-8-11-23(31-2)25(13-18)32-3/h4-16H,1-3H3
InChIKeyCVONHWSBCHVSDE-UHFFFAOYSA-N
XLogP5.25
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.25
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-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
CID 163040422
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
CID 163080962
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4835716
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4886182
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 4836317
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate (CID 4834760) is [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1OC.
What is the InChIKey of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The InChIKey is CVONHWSBCHVSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c1-16-19(12-17-6-4-5-7-22(17)33-16)14-26-27(29)21-10-9-20(15-24(21)35-26)34-28(30)18-8-11-23(31-2)25(13-18)32-3/h4-16H,1-3H3.
What are the key properties of [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate has a molecular weight of 470.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4834760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).