4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid

C17H15BrO5 — CID 54854236

IUPAC4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C17H15BrO5/c1-2-9-22-15-8-5-12(10-14(15)18)17(21)23-13-6-3-11(4-7-13)16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyTXDLTNHGMNWOBJ-UHFFFAOYSA-N
MW379.21 g/mol
LogP4.16
Rot. Bonds6

About 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid

4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid (PubChem CID 54854236) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
PubChem CID54854236
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C17H15BrO5/c1-2-9-22-15-8-5-12(10-14(15)18)17(21)23-13-6-3-11(4-7-13)16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyTXDLTNHGMNWOBJ-UHFFFAOYSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid?
The IUPAC name of 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid (CID 54854236) is 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid is CCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid?
The InChIKey is TXDLTNHGMNWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-2-9-22-15-8-5-12(10-14(15)18)17(21)23-13-6-3-11(4-7-13)16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid?
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid has a molecular weight of 379.21 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).