7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol

C20H23NO4 — CID 44559879

IUPAC7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol
SMILESCOc1cc2c(cc1OC)Oc1c(O)ccc(CCN(C)C)c1C=C2
InChIInChI=1S/C20H23NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h5-8,11-12,22H,9-10H2,1-4H3
InChIKeyDBGGUODEECPLSS-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.79
Rot. Bonds5

About 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol

7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol (PubChem CID 44559879) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol
PubChem CID44559879
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol
SMILESCOc1cc2c(cc1OC)Oc1c(O)ccc(CCN(C)C)c1C=C2
InChIInChI=1S/C20H23NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h5-8,11-12,22H,9-10H2,1-4H3
InChIKeyDBGGUODEECPLSS-UHFFFAOYSA-N
XLogP3.79
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-ol
CID 24959800

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol (CID 44559879) is 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol is COc1cc2c(cc1OC)Oc1c(O)ccc(CCN(C)C)c1C=C2.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol?
The InChIKey is DBGGUODEECPLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h5-8,11-12,22H,9-10H2,1-4H3.
What are the key properties of 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol?
7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol has a molecular weight of 341.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol is sourced from PubChem (CID 44559879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).