3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one

C19H20O5 — CID 90670406

IUPAC3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)cc2c1Oc1cc(O)cc(CCC)c1C(=O)O2
InChIInChI=1S/C19H20O5/c1-3-5-11-7-13(20)9-15-17(11)19(22)24-16-10-14(21)8-12(6-4-2)18(16)23-15/h7-10,20-21H,3-6H2,1-2H3
InChIKeyIKKIGBFMFYLXGH-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.33
Rot. Bonds4

About 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one

3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 90670406) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID90670406
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)cc2c1Oc1cc(O)cc(CCC)c1C(=O)O2
InChIInChI=1S/C19H20O5/c1-3-5-11-7-13(20)9-15-17(11)19(22)24-16-10-14(21)8-12(6-4-2)18(16)23-15/h7-10,20-21H,3-6H2,1-2H3
InChIKeyIKKIGBFMFYLXGH-UHFFFAOYSA-N
XLogP4.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (CID 90670406) is 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is CCCc1cc(O)cc2c1Oc1cc(O)cc(CCC)c1C(=O)O2.
What is the InChIKey of 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is IKKIGBFMFYLXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-5-11-7-13(20)9-15-17(11)19(22)24-16-10-14(21)8-12(6-4-2)18(16)23-15/h7-10,20-21H,3-6H2,1-2H3.
What are the key properties of 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 328.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 90670406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).