2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid

C17H14BrClO5 — CID 54855208

IUPAC2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)cc1Br
InChIInChI=1S/C17H14BrClO5/c1-2-7-23-15-5-3-10(8-13(15)18)17(22)24-14-6-4-11(19)9-12(14)16(20)21/h3-6,8-9H,2,7H2,1H3,(H,20,21)
InChIKeyKLDXSJFOFVRLEO-UHFFFAOYSA-N
MW413.65 g/mol
LogP4.81
Rot. Bonds6

About 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid

2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid (PubChem CID 54855208) has the molecular formula C17H14BrClO5 and a molecular weight of 413.65 g/mol. Its IUPAC name is 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
PubChem CID54855208
Molecular FormulaC17H14BrClO5
Molecular Weight413.65 g/mol
Exact Mass411.97
IUPAC Name2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)cc1Br
InChIInChI=1S/C17H14BrClO5/c1-2-7-23-15-5-3-10(8-13(15)18)17(22)24-14-6-4-11(19)9-12(14)16(20)21/h3-6,8-9H,2,7H2,1H3,(H,20,21)
InChIKeyKLDXSJFOFVRLEO-UHFFFAOYSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid?
The IUPAC name of 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid (CID 54855208) is 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid.
What is the SMILES notation for 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid?
The canonical SMILES for 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid is CCCOc1ccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid?
The InChIKey is KLDXSJFOFVRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO5/c1-2-7-23-15-5-3-10(8-13(15)18)17(22)24-14-6-4-11(19)9-12(14)16(20)21/h3-6,8-9H,2,7H2,1H3,(H,20,21).
What are the key properties of 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid?
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid has a molecular weight of 413.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid is sourced from PubChem (CID 54855208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).