2-propoxyethyl 3-chlorobenzoate

C12H15ClO3 — CID 71145499

IUPAC2-propoxyethyl 3-chlorobenzoate
SMILESCCCOCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-2-6-15-7-8-16-12(14)10-4-3-5-11(13)9-10/h3-5,9H,2,6-8H2,1H3
InChIKeyBELCFCHKVZNYRY-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.92
Rot. Bonds6

About 2-propoxyethyl 3-chlorobenzoate

2-propoxyethyl 3-chlorobenzoate (PubChem CID 71145499) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-propoxyethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 3-chlorobenzoate
PubChem CID71145499
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-propoxyethyl 3-chlorobenzoate
SMILESCCCOCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-2-6-15-7-8-16-12(14)10-4-3-5-11(13)9-10/h3-5,9H,2,6-8H2,1H3
InChIKeyBELCFCHKVZNYRY-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propoxyethyl 3-chlorobenzoate 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

2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
octyl 3-chlorobenzoate
CID 527808
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
2-bromoethyl 3-chlorobenzoate
CID 21411127
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
4-bromobutyl 3-chlorobenzoate
CID 12029497
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
3-(2,3-dimethylcyclopropyl)propyl 3-chlorobenzoate
CID 174674888
propyl 3-acetylbenzoate
CID 153251461
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-chlorobenzoate?
The IUPAC name of 2-propoxyethyl 3-chlorobenzoate (CID 71145499) is 2-propoxyethyl 3-chlorobenzoate.
What is the SMILES notation for 2-propoxyethyl 3-chlorobenzoate?
The canonical SMILES for 2-propoxyethyl 3-chlorobenzoate is CCCOCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-propoxyethyl 3-chlorobenzoate?
The InChIKey is BELCFCHKVZNYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-6-15-7-8-16-12(14)10-4-3-5-11(13)9-10/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 2-propoxyethyl 3-chlorobenzoate?
2-propoxyethyl 3-chlorobenzoate has a molecular weight of 242.70 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-chlorobenzoate is sourced from PubChem (CID 71145499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).