[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate

C24H18O7 — CID 1305812

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIInChI=1S/C24H18O7/c1-2-14-10-16-21(12-20(14)31-24(26)19-4-3-7-27-19)30-13-17(23(16)25)15-5-6-18-22(11-15)29-9-8-28-18/h3-7,10-13H,2,8-9H2,1H3
InChIKeyNKZFKULZHOEHDW-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.61
Rot. Bonds4

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 1305812) has the molecular formula C24H18O7 and a molecular weight of 418.40 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
PubChem CID1305812
Molecular FormulaC24H18O7
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIInChI=1S/C24H18O7/c1-2-14-10-16-21(12-20(14)31-24(26)19-4-3-7-27-19)30-13-17(23(16)25)15-5-6-18-22(11-15)29-9-8-28-18/h3-7,10-13H,2,8-9H2,1H3
InChIKeyNKZFKULZHOEHDW-UHFFFAOYSA-N
XLogP4.61
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 1034249
propan-2-yl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetate
CID 2937789
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 4627006
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylate
CID 22303333
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
CID 4224623
6-ethyl-7-methoxy-3-(4-methylphenyl)chromen-4-one
CID 58480721

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate (CID 1305812) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is NKZFKULZHOEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7/c1-2-14-10-16-21(12-20(14)31-24(26)19-4-3-7-27-19)30-13-17(23(16)25)15-5-6-18-22(11-15)29-9-8-28-18/h3-7,10-13H,2,8-9H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 1305812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).