(2,6-dichlorophenyl)methyl butanoate

C11H12Cl2O2 — CID 18398420

IUPAC(2,6-dichlorophenyl)methyl butanoate
SMILESCCCC(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-2-4-11(14)15-7-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7H2,1H3
InChIKeyJCNIHSGEWOMRPJ-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.84
Rot. Bonds4

About (2,6-dichlorophenyl)methyl butanoate

(2,6-dichlorophenyl)methyl butanoate (PubChem CID 18398420) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl butanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl butanoate
PubChem CID18398420
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name(2,6-dichlorophenyl)methyl butanoate
SMILESCCCC(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-2-4-11(14)15-7-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7H2,1H3
InChIKeyJCNIHSGEWOMRPJ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(2,6-dichlorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 2434345
(2,6-dichlorophenyl)methyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827643
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
1,3-dichloro-2-(prop-1-en-2-yloxymethyl)benzene
CID 142086955
(2,4,6-trimethylphenyl)methyl butanoate
CID 172847723
(2,3-dimethylphenyl)methyl butanoate
CID 71330458
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl butanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl butanoate (CID 18398420) is (2,6-dichlorophenyl)methyl butanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl butanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl butanoate is CCCC(=O)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl butanoate?
The InChIKey is JCNIHSGEWOMRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-2-4-11(14)15-7-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7H2,1H3.
What are the key properties of (2,6-dichlorophenyl)methyl butanoate?
(2,6-dichlorophenyl)methyl butanoate has a molecular weight of 247.12 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl butanoate is sourced from PubChem (CID 18398420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).