[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate

C22H16O5 — CID 20999926

IUPAC[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCc1cc2oc(-c3ccco3)c(OC(=O)c3ccccc3)c(=O)c2cc1C
InChIInChI=1S/C22H16O5/c1-13-11-16-18(12-14(13)2)26-20(17-9-6-10-25-17)21(19(16)23)27-22(24)15-7-4-3-5-8-15/h3-12H,1-2H3
InChIKeyCETGYOYSBUFERF-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.89
Rot. Bonds3

About [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate

[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (PubChem CID 20999926) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
PubChem CID20999926
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
SMILESCc1cc2oc(-c3ccco3)c(OC(=O)c3ccccc3)c(=O)c2cc1C
InChIInChI=1S/C22H16O5/c1-13-11-16-18(12-14(13)2)26-20(17-9-6-10-25-17)21(19(16)23)27-22(24)15-7-4-3-5-8-15/h3-12H,1-2H3
InChIKeyCETGYOYSBUFERF-UHFFFAOYSA-N
XLogP4.89
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] benzoate
CID 1409504
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
methyl (2R)-2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxypropanoate
CID 7742903
ethyl 2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7742889
[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
CID 7742643
3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 20999935
3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 1413736
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The IUPAC name of [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate (CID 20999926) is [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate.
What is the SMILES notation for [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The canonical SMILES for [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is Cc1cc2oc(-c3ccco3)c(OC(=O)c3ccccc3)c(=O)c2cc1C.
What is the InChIKey of [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
The InChIKey is CETGYOYSBUFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c1-13-11-16-18(12-14(13)2)26-20(17-9-6-10-25-17)21(19(16)23)27-22(24)15-7-4-3-5-8-15/h3-12H,1-2H3.
What are the key properties of [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate?
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate has a molecular weight of 360.37 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate is sourced from PubChem (CID 20999926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).