2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol

C21H20O5 — CID 162917914

IUPAC2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol
SMILESCOc1cc(OC)cc(-c2cc3cc(O)c4c(c3o2)CC=C(C)CO4)c1
InChIInChI=1S/C21H20O5/c1-12-4-5-17-20-14(8-18(22)21(17)25-11-12)9-19(26-20)13-6-15(23-2)10-16(7-13)24-3/h4,6-10,22H,5,11H2,1-3H3
InChIKeyQNMIYQNVWMSFMF-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.70
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol

2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol (PubChem CID 162917914) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol
PubChem CID162917914
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol
SMILESCOc1cc(OC)cc(-c2cc3cc(O)c4c(c3o2)CC=C(C)CO4)c1
InChIInChI=1S/C21H20O5/c1-12-4-5-17-20-14(8-18(22)21(17)25-11-12)9-19(26-20)13-6-15(23-2)10-16(7-13)24-3/h4,6-10,22H,5,11H2,1-3H3
InChIKeyQNMIYQNVWMSFMF-UHFFFAOYSA-N
XLogP4.70
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol (CID 162917914) is 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol is COc1cc(OC)cc(-c2cc3cc(O)c4c(c3o2)CC=C(C)CO4)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol?
The InChIKey is QNMIYQNVWMSFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-12-4-5-17-20-14(8-18(22)21(17)25-11-12)9-19(26-20)13-6-15(23-2)10-16(7-13)24-3/h4,6-10,22H,5,11H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol?
2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol has a molecular weight of 352.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-5-ol is sourced from PubChem (CID 162917914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).