(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate

C12H14Cl2O2 — CID 54792702

IUPAC(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
SMILESCc1cc(OC(=O)CCCCl)cc(C)c1Cl
InChIInChI=1S/C12H14Cl2O2/c1-8-6-10(7-9(2)12(8)14)16-11(15)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyNVLAXAMXKIZJLI-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.88
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate

(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate (PubChem CID 54792702) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
PubChem CID54792702
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
SMILESCc1cc(OC(=O)CCCCl)cc(C)c1Cl
InChIInChI=1S/C12H14Cl2O2/c1-8-6-10(7-9(2)12(8)14)16-11(15)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyNVLAXAMXKIZJLI-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
CID 19170504
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate (CID 54792702) is (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate is Cc1cc(OC(=O)CCCCl)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate?
The InChIKey is NVLAXAMXKIZJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-8-6-10(7-9(2)12(8)14)16-11(15)4-3-5-13/h6-7H,3-5H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate?
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate has a molecular weight of 261.15 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate is sourced from PubChem (CID 54792702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).