3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one

C12H12Cl2O5 — CID 121001883

IUPAC3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(C(Cl)Cl)OC2=O
InChIInChI=1S/C12H12Cl2O5/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h4,10-11H,1-3H3
InChIKeyVGKMDAPQMIGEFZ-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.73
Rot. Bonds4

About 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one

3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 121001883) has the molecular formula C12H12Cl2O5 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
PubChem CID121001883
Molecular FormulaC12H12Cl2O5
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(C(Cl)Cl)OC2=O
InChIInChI=1S/C12H12Cl2O5/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h4,10-11H,1-3H3
InChIKeyVGKMDAPQMIGEFZ-UHFFFAOYSA-N
XLogP2.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 102307569
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
CID 14463108
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447
(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102153262
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
4,5,6-trimethoxy-3-(3-methoxyphenyl)-2,3-dihydroinden-1-one
CID 44568001
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10318227
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
4-methoxy-3-methyl-3H-2-benzofuran-1-one
CID 585356

Frequently Asked Questions

What is the IUPAC name of 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one (CID 121001883) is 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one is COc1cc2c(c(OC)c1OC)C(C(Cl)Cl)OC2=O.
What is the InChIKey of 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is VGKMDAPQMIGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O5/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h4,10-11H,1-3H3.
What are the key properties of 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 307.13 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 121001883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).