3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one

C28H26O5 — CID 4627006

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccccc1C
InChIInChI=1S/C28H26O5/c1-3-19-13-22-26(15-25(19)32-16-21-8-5-4-7-18(21)2)33-17-23(28(22)29)20-9-10-24-27(14-20)31-12-6-11-30-24/h4-5,7-10,13-15,17H,3,6,11-12,16H2,1-2H3
InChIKeyUTQTVXHISZQOQW-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.07
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one (PubChem CID 4627006) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
PubChem CID4627006
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccccc1C
InChIInChI=1S/C28H26O5/c1-3-19-13-22-26(15-25(19)32-16-21-8-5-4-7-18(21)2)33-17-23(28(22)29)20-9-10-24-27(14-20)31-12-6-11-30-24/h4-5,7-10,13-15,17H,3,6,11-12,16H2,1-2H3
InChIKeyUTQTVXHISZQOQW-UHFFFAOYSA-N
XLogP6.07
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one with MolForge

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Related Compounds

7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
[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
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-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one
CID 3470318
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
CID 728458

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one (CID 4627006) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCc1ccccc1C.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one?
The InChIKey is UTQTVXHISZQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-3-19-13-22-26(15-25(19)32-16-21-8-5-4-7-18(21)2)33-17-23(28(22)29)20-9-10-24-27(14-20)31-12-6-11-30-24/h4-5,7-10,13-15,17H,3,6,11-12,16H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one has a molecular weight of 442.51 g/mol, XLogP of 6.07, 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-7-[(2-methylphenyl)methoxy]chromen-4-one is sourced from PubChem (CID 4627006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).