3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate

C13H13ClO5 — CID 22605106

IUPAC3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C13H13ClO5/c1-2-12(16)18-6-3-7-19-13(17)9-4-5-11(15)10(14)8-9/h2,4-5,8,15H,1,3,6-7H2
InChIKeyQLGVNUUFSQPTAH-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.32
Rot. Bonds6

About 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate

3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate (PubChem CID 22605106) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate
PubChem CID22605106
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C13H13ClO5/c1-2-12(16)18-6-3-7-19-13(17)9-4-5-11(15)10(14)8-9/h2,4-5,8,15H,1,3,6-7H2
InChIKeyQLGVNUUFSQPTAH-UHFFFAOYSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate?
The IUPAC name of 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate (CID 22605106) is 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate is C=CC(=O)OCCCOC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate?
The InChIKey is QLGVNUUFSQPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-2-12(16)18-6-3-7-19-13(17)9-4-5-11(15)10(14)8-9/h2,4-5,8,15H,1,3,6-7H2.
What are the key properties of 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate?
3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate has a molecular weight of 284.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 22605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).