2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol

C16H16O4 — CID 134869505

IUPAC2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
SMILESCOc1cc2c(cc1OC)C(O)Cc1ccccc1O2
InChIInChI=1S/C16H16O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyBJJFTQYETZVCPI-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.09
Rot. Bonds2

About 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol

2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol (PubChem CID 134869505) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol.

Molecular Properties

Compound Name2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
PubChem CID134869505
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
SMILESCOc1cc2c(cc1OC)C(O)Cc1ccccc1O2
InChIInChI=1S/C16H16O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyBJJFTQYETZVCPI-UHFFFAOYSA-N
XLogP3.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The IUPAC name of 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol (CID 134869505) is 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol.
What is the SMILES notation for 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The canonical SMILES for 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol is COc1cc2c(cc1OC)C(O)Cc1ccccc1O2.
What is the InChIKey of 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
The InChIKey is BJJFTQYETZVCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9,12,17H,7H2,1-2H3.
What are the key properties of 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol?
2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol has a molecular weight of 272.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-5-ol is sourced from PubChem (CID 134869505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).