[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate

C14H16Cl2O4 — CID 101006575

IUPAC[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)Oc1ccc(OC(=O)C(C)(C)Cl)cc1
InChIInChI=1S/C14H16Cl2O4/c1-13(2,15)11(17)19-9-5-7-10(8-6-9)20-12(18)14(3,4)16/h5-8H,1-4H3
InChIKeySBLYVLITIXLSRE-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.53
Rot. Bonds4

About [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate

[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate (PubChem CID 101006575) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
PubChem CID101006575
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)Oc1ccc(OC(=O)C(C)(C)Cl)cc1
InChIInChI=1S/C14H16Cl2O4/c1-13(2,15)11(17)19-9-5-7-10(8-6-9)20-12(18)14(3,4)16/h5-8H,1-4H3
InChIKeySBLYVLITIXLSRE-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(4-phenylphenyl) 2,2,2-trichloroacetate
CID 67873117
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
phenyl 2-amino-2-methylpropanoate
CID 22002021

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate?
The IUPAC name of [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate (CID 101006575) is [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate.
What is the SMILES notation for [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate?
The canonical SMILES for [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)Oc1ccc(OC(=O)C(C)(C)Cl)cc1.
What is the InChIKey of [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate?
The InChIKey is SBLYVLITIXLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-13(2,15)11(17)19-9-5-7-10(8-6-9)20-12(18)14(3,4)16/h5-8H,1-4H3.
What are the key properties of [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate?
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate has a molecular weight of 319.18 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate is sourced from PubChem (CID 101006575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).