5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate

C19H18Br2O4 — CID 91694636

IUPAC5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
SMILESO=C(OCCCCCOC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C19H18Br2O4/c20-16-8-4-6-14(12-16)18(22)24-10-2-1-3-11-25-19(23)15-7-5-9-17(21)13-15/h4-9,12-13H,1-3,10-11H2
InChIKeyTUFRWGURTZUJGF-UHFFFAOYSA-N
MW470.16 g/mol
LogP5.40
Rot. Bonds8

About 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate

5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate (PubChem CID 91694636) has the molecular formula C19H18Br2O4 and a molecular weight of 470.16 g/mol. Its IUPAC name is 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate.

Molecular Properties

Compound Name5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
PubChem CID91694636
Molecular FormulaC19H18Br2O4
Molecular Weight470.16 g/mol
Exact Mass467.96
IUPAC Name5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
SMILESO=C(OCCCCCOC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C19H18Br2O4/c20-16-8-4-6-14(12-16)18(22)24-10-2-1-3-11-25-19(23)15-7-5-9-17(21)13-15/h4-9,12-13H,1-3,10-11H2
InChIKeyTUFRWGURTZUJGF-UHFFFAOYSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
heptadecyl 3-methylbenzoate
CID 530478
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate?
The IUPAC name of 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate (CID 91694636) is 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate.
What is the SMILES notation for 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate?
The canonical SMILES for 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate is O=C(OCCCCCOC(=O)c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate?
The InChIKey is TUFRWGURTZUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O4/c20-16-8-4-6-14(12-16)18(22)24-10-2-1-3-11-25-19(23)15-7-5-9-17(21)13-15/h4-9,12-13H,1-3,10-11H2.
What are the key properties of 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate?
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate has a molecular weight of 470.16 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate is sourced from PubChem (CID 91694636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).