5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid

C16H13ClO5 — CID 54855059

IUPAC5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C16H13ClO5/c1-2-21-12-5-3-4-10(8-12)16(20)22-14-7-6-11(17)9-13(14)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLPKOSVLMOHPNAY-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.66
Rot. Bonds5

About 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid

5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid (PubChem CID 54855059) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
PubChem CID54855059
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C16H13ClO5/c1-2-21-12-5-3-4-10(8-12)16(20)22-14-7-6-11(17)9-13(14)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLPKOSVLMOHPNAY-UHFFFAOYSA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic 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

5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
CID 54854867
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
5-chloro-2-(3-ethoxyanilino)benzoic acid
CID 63538185
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
bromobenzene;3-ethoxybenzoic acid
CID 174626248
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid?
The IUPAC name of 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid (CID 54855059) is 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid is CCOc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid?
The InChIKey is LPKOSVLMOHPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-2-21-12-5-3-4-10(8-12)16(20)22-14-7-6-11(17)9-13(14)15(18)19/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid?
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).