(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate

C13H12Cl2O3 — CID 91694976

IUPAC(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)C1CCCC1
InChIInChI=1S/C13H12Cl2O3/c14-10-5-9(7-16)12(11(15)6-10)18-13(17)8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyQKISNGLKPVKGMV-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.90
Rot. Bonds3

About (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate

(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate (PubChem CID 91694976) has the molecular formula C13H12Cl2O3 and a molecular weight of 287.14 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
PubChem CID91694976
Molecular FormulaC13H12Cl2O3
Molecular Weight287.14 g/mol
Exact Mass286.02
IUPAC Name(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)C1CCCC1
InChIInChI=1S/C13H12Cl2O3/c14-10-5-9(7-16)12(11(15)6-10)18-13(17)8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyQKISNGLKPVKGMV-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) cyclobutanecarboxylate
CID 55335063
(2,4,6-trichlorophenyl) cyclopentanecarboxylate
CID 55335085
(2,4,6-trichlorophenyl) 4-methylcyclohexane-1-carboxylate
CID 159654794
N-cyclopropyl-3-(2,4-dichloro-6-formylphenoxy)propanamide
CID 62627392
[2,3-bis(cyclopentanecarbonyloxy)-4-formyloxyphenyl] cyclopentanecarboxylate
CID 23158870
(2,4-dichloro-6-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6231829
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
3,5-dichloro-2-(2-oxooxolan-3-yl)oxybenzaldehyde
CID 43516007
(3,5-diformyloxyphenyl) cyclopentanecarboxylate
CID 91352190
(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730376
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate (CID 91694976) is (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate is O=Cc1cc(Cl)cc(Cl)c1OC(=O)C1CCCC1.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate?
The InChIKey is QKISNGLKPVKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O3/c14-10-5-9(7-16)12(11(15)6-10)18-13(17)8-3-1-2-4-8/h5-8H,1-4H2.
What are the key properties of (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate?
(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate has a molecular weight of 287.14 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate is sourced from PubChem (CID 91694976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).