7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C28H29ClO6 — CID 78244592

IUPAC7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2CC1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClO6/c1-2-17-12-21-26(14-25(17)35-16-23(30)18-4-7-20(29)8-5-18)34-15-22(28(21)31)19-6-9-24-27(13-19)33-11-3-10-32-24/h4-9,13,15,17,21,25-26H,2-3,10-12,14,16H2,1H3
InChIKeyYJNXTDHDXOYEBM-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.51
Rot. Bonds6

About 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78244592) has the molecular formula C28H29ClO6 and a molecular weight of 496.99 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78244592
Molecular FormulaC28H29ClO6
Molecular Weight496.99 g/mol
Exact Mass496.17
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2CC1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClO6/c1-2-17-12-21-26(14-25(17)35-16-23(30)18-4-7-20(29)8-5-18)34-15-22(28(21)31)19-6-9-24-27(13-19)33-11-3-10-32-24/h4-9,13,15,17,21,25-26H,2-3,10-12,14,16H2,1H3
InChIKeyYJNXTDHDXOYEBM-UHFFFAOYSA-N
XLogP5.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78212721
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78246292
methyl 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 74717049
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
CID 78224070
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205884
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74784577
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78237574
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(2,6-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78371843

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78244592) is 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCC1CC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2CC1OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YJNXTDHDXOYEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO6/c1-2-17-12-21-26(14-25(17)35-16-23(30)18-4-7-20(29)8-5-18)34-15-22(28(21)31)19-6-9-24-27(13-19)33-11-3-10-32-24/h4-9,13,15,17,21,25-26H,2-3,10-12,14,16H2,1H3.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 496.99 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78244592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).