3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C19H22O4 — CID 59925675

IUPAC3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCCCCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C19H22O4/c1-5-6-7-21-10-16-13(4)22-19-12(3)18-14(9-15(16)19)11(2)8-17(20)23-18/h8-9H,5-7,10H2,1-4H3
InChIKeyGQQZLYMDNSSJMN-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.78
Rot. Bonds5

About 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 59925675) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID59925675
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCCCCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C19H22O4/c1-5-6-7-21-10-16-13(4)22-19-12(3)18-14(9-15(16)19)11(2)8-17(20)23-18/h8-9H,5-7,10H2,1-4H3
InChIKeyGQQZLYMDNSSJMN-UHFFFAOYSA-N
XLogP4.78
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
2-[2-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methoxy]ethoxy]ethyl methanesulfonate
CID 23443465
9-(2-hydroxyethoxymethyl)-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 18421417
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
3-[2-[[di(propan-2-yl)amino]-(ethyliminomethylphosphanyl)phosphanyl]oxyethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 171590246
3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11588794
tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate
CID 88631725
3-(chloromethyl)-9-methoxy-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 22915343
3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11711918
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
CID 18671965
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59939080

Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 59925675) is 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one is CCCCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12.
What is the InChIKey of 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is GQQZLYMDNSSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-5-6-7-21-10-16-13(4)22-19-12(3)18-14(9-15(16)19)11(2)8-17(20)23-18/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 314.38 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 59925675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).