5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate

C19H18Br2O6 — CID 139915009

IUPAC5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
SMILESO=C(OCCCCCOC(=O)c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1
InChIInChI=1S/C19H18Br2O6/c20-14-10-12(4-6-16(14)22)18(24)26-8-2-1-3-9-27-19(25)13-5-7-17(23)15(21)11-13/h4-7,10-11,22-23H,1-3,8-9H2
InChIKeyGQEAJRQWVYXGNA-UHFFFAOYSA-N
MW502.16 g/mol
LogP4.81
Rot. Bonds8

About 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate

5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate (PubChem CID 139915009) has the molecular formula C19H18Br2O6 and a molecular weight of 502.16 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
PubChem CID139915009
Molecular FormulaC19H18Br2O6
Molecular Weight502.16 g/mol
Exact Mass499.95
IUPAC Name5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
SMILESO=C(OCCCCCOC(=O)c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1
InChIInChI=1S/C19H18Br2O6/c20-14-10-12(4-6-16(14)22)18(24)26-8-2-1-3-9-27-19(25)13-5-7-17(23)15(21)11-13/h4-7,10-11,22-23H,1-3,8-9H2
InChIKeyGQEAJRQWVYXGNA-UHFFFAOYSA-N
XLogP4.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.16
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
decyl 3,4-dihydroxybenzoate
CID 10063047
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
2-(3-bromo-4-hydroxyphenyl)ethyl benzoate
CID 11278672

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate?
The IUPAC name of 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate (CID 139915009) is 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate.
What is the SMILES notation for 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate?
The canonical SMILES for 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate is O=C(OCCCCCOC(=O)c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1.
What is the InChIKey of 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate?
The InChIKey is GQEAJRQWVYXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O6/c20-14-10-12(4-6-16(14)22)18(24)26-8-2-1-3-9-27-19(25)13-5-7-17(23)15(21)11-13/h4-7,10-11,22-23H,1-3,8-9H2.
What are the key properties of 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate?
5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate has a molecular weight of 502.16 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate is sourced from PubChem (CID 139915009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).