(2,4,6-trichlorophenyl) cyclobutanecarboxylate

C11H9Cl3O2 — CID 55335063

IUPAC(2,4,6-trichlorophenyl) cyclobutanecarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCC1
InChIInChI=1S/C11H9Cl3O2/c12-7-4-8(13)10(9(14)5-7)16-11(15)6-2-1-3-6/h4-6H,1-3H2
InChIKeyFXBFEDKYLVLZLM-UHFFFAOYSA-N
MW279.55 g/mol
LogP4.35
Rot. Bonds2

About (2,4,6-trichlorophenyl) cyclobutanecarboxylate

(2,4,6-trichlorophenyl) cyclobutanecarboxylate (PubChem CID 55335063) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) cyclobutanecarboxylate
PubChem CID55335063
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Name(2,4,6-trichlorophenyl) cyclobutanecarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCC1
InChIInChI=1S/C11H9Cl3O2/c12-7-4-8(13)10(9(14)5-7)16-11(15)6-2-1-3-6/h4-6H,1-3H2
InChIKeyFXBFEDKYLVLZLM-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) cyclopentanecarboxylate
CID 55335085
(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
CID 91694976
(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate
CID 159654794
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
(2,3,4,6-tetrafluorophenyl) cyclobutanecarboxylate
CID 145241996
(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate
CID 139819398
(2,4-dichlorophenyl)methyl cyclobutanecarboxylate
CID 2374200
(2,4,5-trichlorophenyl) cyclopropanecarboxylate
CID 91694706
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanecarboxamide
CID 110782988
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) cyclobutanecarboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) cyclobutanecarboxylate (CID 55335063) is (2,4,6-trichlorophenyl) cyclobutanecarboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) cyclobutanecarboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) cyclobutanecarboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCC1.
What is the InChIKey of (2,4,6-trichlorophenyl) cyclobutanecarboxylate?
The InChIKey is FXBFEDKYLVLZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-7-4-8(13)10(9(14)5-7)16-11(15)6-2-1-3-6/h4-6H,1-3H2.
What are the key properties of (2,4,6-trichlorophenyl) cyclobutanecarboxylate?
(2,4,6-trichlorophenyl) cyclobutanecarboxylate has a molecular weight of 279.55 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) cyclobutanecarboxylate is sourced from PubChem (CID 55335063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).