3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one

C25H26O5 — CID 1050259

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
SMILESC=C(C)COc1cc2oc(C)c(-c3ccc4c(c3)OCCCO4)c(=O)c2cc1CC
InChIInChI=1S/C25H26O5/c1-5-17-11-19-22(13-21(17)29-14-15(2)3)30-16(4)24(25(19)26)18-7-8-20-23(12-18)28-10-6-9-27-20/h7-8,11-13H,2,5-6,9-10,14H2,1,3-4H3
InChIKeyRLAUMEUSVLXCCF-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.45
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one (PubChem CID 1050259) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
PubChem CID1050259
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
SMILESC=C(C)COc1cc2oc(C)c(-c3ccc4c(c3)OCCCO4)c(=O)c2cc1CC
InChIInChI=1S/C25H26O5/c1-5-17-11-19-22(13-21(17)29-14-15(2)3)30-16(4)24(25(19)26)18-7-8-20-23(12-18)28-10-6-9-27-20/h7-8,11-13H,2,5-6,9-10,14H2,1,3-4H3
InChIKeyRLAUMEUSVLXCCF-UHFFFAOYSA-N
XLogP5.45
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4628319
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 4630043
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
CID 1322096
2-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propan-2-ylchromen-7-yl]oxyacetic acid
CID 23760883
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one (CID 1050259) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one is C=C(C)COc1cc2oc(C)c(-c3ccc4c(c3)OCCCO4)c(=O)c2cc1CC.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one?
The InChIKey is RLAUMEUSVLXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-5-17-11-19-22(13-21(17)29-14-15(2)3)30-16(4)24(25(19)26)18-7-8-20-23(12-18)28-10-6-9-27-20/h7-8,11-13H,2,5-6,9-10,14H2,1,3-4H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one has a molecular weight of 406.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one is sourced from PubChem (CID 1050259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).