2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one

C20H20Br2O5 — CID 170990633

IUPAC2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)c(Br)c2c1C(=O)Oc1cc(OC)c(Br)c(CCC)c1O2
InChIInChI=1S/C20H20Br2O5/c1-4-6-10-8-12(23)17(22)19-15(10)20(24)26-14-9-13(25-3)16(21)11(7-5-2)18(14)27-19/h8-9,23H,4-7H2,1-3H3
InChIKeyJIBSXIZTYCCPBM-UHFFFAOYSA-N
MW500.18 g/mol
LogP6.16
Rot. Bonds5

About 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one

2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 170990633) has the molecular formula C20H20Br2O5 and a molecular weight of 500.18 g/mol. Its IUPAC name is 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID170990633
Molecular FormulaC20H20Br2O5
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Name2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCc1cc(O)c(Br)c2c1C(=O)Oc1cc(OC)c(Br)c(CCC)c1O2
InChIInChI=1S/C20H20Br2O5/c1-4-6-10-8-12(23)17(22)19-15(10)20(24)26-14-9-13(25-3)16(21)11(7-5-2)18(14)27-19/h8-9,23H,4-7H2,1-3H3
InChIKeyJIBSXIZTYCCPBM-UHFFFAOYSA-N
XLogP6.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-bromo-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
CID 170990632
3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
CID 90670406
3-hydroxy-9-methoxy-6-oxo-1,7-dipentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 57357939
2-methoxy-5-propylbenzene-1,4-diol
CID 5314475
9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 162968276
2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol
CID 140991101
3-bromo-4-ethyl-2-(hydroxymethyl)-6-methoxyphenol
CID 84710429
3-methoxy-2-propylphenol
CID 10607156
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
6-hydroxy-8-methoxy-7-propyl-3,4-dihydrochromen-2-one
CID 156745726

Frequently Asked Questions

What is the IUPAC name of 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one (CID 170990633) is 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is CCCc1cc(O)c(Br)c2c1C(=O)Oc1cc(OC)c(Br)c(CCC)c1O2.
What is the InChIKey of 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is JIBSXIZTYCCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O5/c1-4-6-10-8-12(23)17(22)19-15(10)20(24)26-14-9-13(25-3)16(21)11(7-5-2)18(14)27-19/h8-9,23H,4-7H2,1-3H3.
What are the key properties of 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one?
2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 500.18 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dibromo-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 170990633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).