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

C19H19BrO5 — CID 170990632

IUPAC10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)cc2c1Oc1c(Br)c(O)cc(CCC)c1C(=O)O2
InChIInChI=1S/C19H19BrO5/c1-3-5-10-8-13(22)16(20)18-15(10)19(23)24-14-9-12(21)7-11(6-4-2)17(14)25-18/h7-9,21-22H,3-6H2,1-2H3
InChIKeyWDANMNPVHPPGIC-UHFFFAOYSA-N
MW407.26 g/mol
LogP5.09
Rot. Bonds4

About 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one

10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 170990632) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID170990632
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)cc2c1Oc1c(Br)c(O)cc(CCC)c1C(=O)O2
InChIInChI=1S/C19H19BrO5/c1-3-5-10-8-13(22)16(20)18-15(10)19(23)24-14-9-12(21)7-11(6-4-2)17(14)25-18/h7-9,21-22H,3-6H2,1-2H3
InChIKeyWDANMNPVHPPGIC-UHFFFAOYSA-N
XLogP5.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (CID 170990632) is 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is CCCc1cc(O)cc2c1Oc1c(Br)c(O)cc(CCC)c1C(=O)O2.
What is the InChIKey of 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is WDANMNPVHPPGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-3-5-10-8-13(22)16(20)18-15(10)19(23)24-14-9-12(21)7-11(6-4-2)17(14)25-18/h7-9,21-22H,3-6H2,1-2H3.
What are the key properties of 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 407.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 170990632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).