3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one

C15H13ClO4 — CID 22915343

IUPAC3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
SMILESCOc1c2oc(=O)cc(C)c2cc2c(CCl)c(C)oc12
InChIInChI=1S/C15H13ClO4/c1-7-4-12(17)20-13-9(7)5-10-11(6-16)8(2)19-14(10)15(13)18-3/h4-5H,6H2,1-3H3
InChIKeyBAJVTTYAASIKIU-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.90
Rot. Bonds2

About 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one

3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 22915343) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
PubChem CID22915343
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
SMILESCOc1c2oc(=O)cc(C)c2cc2c(CCl)c(C)oc12
InChIInChI=1S/C15H13ClO4/c1-7-4-12(17)20-13-9(7)5-10-11(6-16)8(2)19-14(10)15(13)18-3/h4-5H,6H2,1-3H3
InChIKeyBAJVTTYAASIKIU-UHFFFAOYSA-N
XLogP3.90
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 10106552
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 18421417
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
CID 18671965
2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
CID 23443465
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59939080
8-(chloromethyl)-4,6,9-trimethylfuro[2,3-h]chromen-2-one
CID 22889016
3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11588794
2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 46703953

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one (CID 22915343) is 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one is COc1c2oc(=O)cc(C)c2cc2c(CCl)c(C)oc12.
What is the InChIKey of 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is BAJVTTYAASIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4/c1-7-4-12(17)20-13-9(7)5-10-11(6-16)8(2)19-14(10)15(13)18-3/h4-5H,6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one?
3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 292.72 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 22915343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).