[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate

C14H16Cl2O4 — CID 46863601

IUPAC[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1cccc(OC(=O)CCCCl)c1
InChIInChI=1S/C14H16Cl2O4/c15-8-2-6-13(17)19-11-4-1-5-12(10-11)20-14(18)7-3-9-16/h1,4-5,10H,2-3,6-9H2
InChIKeyAFGBJAIQNWZSCH-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.54
Rot. Bonds8

About [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate

[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate (PubChem CID 46863601) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate.

Molecular Properties

Compound Name[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
PubChem CID46863601
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1cccc(OC(=O)CCCCl)c1
InChIInChI=1S/C14H16Cl2O4/c15-8-2-6-13(17)19-11-4-1-5-12(10-11)20-14(18)7-3-9-16/h1,4-5,10H,2-3,6-9H2
InChIKeyAFGBJAIQNWZSCH-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.54
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

naphthalen-2-yl 4-chlorobutanoate
CID 532367
(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3-methylphenyl) pentanedioate
CID 70246036
bis(3-fluorophenyl) hexanedioate
CID 91704929
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(3-formylphenyl) 3-chloropropanoate
CID 87706674
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(2-hydroxyphenyl) 4-chlorobutanoate
CID 69126445

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate?
The IUPAC name of [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate (CID 46863601) is [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate.
What is the SMILES notation for [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate?
The canonical SMILES for [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate is O=C(CCCCl)Oc1cccc(OC(=O)CCCCl)c1.
What is the InChIKey of [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate?
The InChIKey is AFGBJAIQNWZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c15-8-2-6-13(17)19-11-4-1-5-12(10-11)20-14(18)7-3-9-16/h1,4-5,10H,2-3,6-9H2.
What are the key properties of [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate?
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate has a molecular weight of 319.18 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate is sourced from PubChem (CID 46863601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).