propyl 2,3,5-trichlorobenzoate

C10H9Cl3O2 — CID 22448170

IUPACpropyl 2,3,5-trichlorobenzoate
SMILESCCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H9Cl3O2/c1-2-3-15-10(14)7-4-6(11)5-8(12)9(7)13/h4-5H,2-3H2,1H3
InChIKeyRIHCFLRRHYVUPH-UHFFFAOYSA-N
MW267.54 g/mol
LogP4.21
Rot. Bonds3

About propyl 2,3,5-trichlorobenzoate

propyl 2,3,5-trichlorobenzoate (PubChem CID 22448170) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is propyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Namepropyl 2,3,5-trichlorobenzoate
PubChem CID22448170
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Namepropyl 2,3,5-trichlorobenzoate
SMILESCCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H9Cl3O2/c1-2-3-15-10(14)7-4-6(11)5-8(12)9(7)13/h4-5H,2-3H2,1H3
InChIKeyRIHCFLRRHYVUPH-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-propylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304174
propyl 2,5-dichlorobenzoate
CID 43389536
2-(2-ethylcyclobutyl)ethyl 2,3,5-trichlorobenzoate
CID 141304142
2-(2-methylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304170
2-(3-ethylcyclopentyl)ethyl 2,3,5-trichlorobenzoate
CID 141304099
3-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
3-(2-methylcyclobutyl)propyl 2,3,5-trichlorobenzoate
CID 141304096
1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
CID 91720626

Frequently Asked Questions

What is the IUPAC name of propyl 2,3,5-trichlorobenzoate?
The IUPAC name of propyl 2,3,5-trichlorobenzoate (CID 22448170) is propyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for propyl 2,3,5-trichlorobenzoate?
The canonical SMILES for propyl 2,3,5-trichlorobenzoate is CCCOC(=O)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of propyl 2,3,5-trichlorobenzoate?
The InChIKey is RIHCFLRRHYVUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c1-2-3-15-10(14)7-4-6(11)5-8(12)9(7)13/h4-5H,2-3H2,1H3.
What are the key properties of propyl 2,3,5-trichlorobenzoate?
propyl 2,3,5-trichlorobenzoate has a molecular weight of 267.54 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3,5-trichlorobenzoate is sourced from PubChem (CID 22448170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).