2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one

C19H20O7 — CID 10872101

IUPAC2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one
SMILESCOc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)CC(=O)O2
InChIInChI=1S/C19H20O7/c1-21-12-8-16(24-4)19-17(9-12)25-14(10-18(20)26-19)11-5-6-13(22-2)15(7-11)23-3/h5-9,14H,10H2,1-4H3
InChIKeyLASPKGUBMAVDJD-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.15
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one

2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one (PubChem CID 10872101) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one
PubChem CID10872101
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one
SMILESCOc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)CC(=O)O2
InChIInChI=1S/C19H20O7/c1-21-12-8-16(24-4)19-17(9-12)25-14(10-18(20)26-19)11-5-6-13(22-2)15(7-11)23-3/h5-9,14H,10H2,1-4H3
InChIKeyLASPKGUBMAVDJD-UHFFFAOYSA-N
XLogP3.15
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.15
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-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene
CID 13045742
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540146
[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
CID 11530842
(2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163039099
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
(2S)-2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163028727
(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
(4S)-4-(3,4-dimethoxyphenyl)-6,8-dimethyl-3,4-dihydrochromen-2-one
CID 101014350

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one (CID 10872101) is 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one is COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)CC(=O)O2.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one?
The InChIKey is LASPKGUBMAVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-21-12-8-16(24-4)19-17(9-12)25-14(10-18(20)26-19)11-5-6-13(22-2)15(7-11)23-3/h5-9,14H,10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one?
2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one has a molecular weight of 360.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6,8-dimethoxy-2,3-dihydro-1,5-benzodioxepin-4-one is sourced from PubChem (CID 10872101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).