chloro 2,3-dichloro-4,4-diphenylbutanoate

C16H13Cl3O2 — CID 175560924

IUPACchloro 2,3-dichloro-4,4-diphenylbutanoate
SMILESO=C(OCl)C(Cl)C(Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13Cl3O2/c17-14(15(18)16(20)21-19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-15H
InChIKeyJDNOYKMHEAXQJN-UHFFFAOYSA-N
MW343.64 g/mol
LogP4.73
Rot. Bonds5

About chloro 2,3-dichloro-4,4-diphenylbutanoate

chloro 2,3-dichloro-4,4-diphenylbutanoate (PubChem CID 175560924) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is chloro 2,3-dichloro-4,4-diphenylbutanoate.

Molecular Properties

Compound Namechloro 2,3-dichloro-4,4-diphenylbutanoate
PubChem CID175560924
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Namechloro 2,3-dichloro-4,4-diphenylbutanoate
SMILESO=C(OCl)C(Cl)C(Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13Cl3O2/c17-14(15(18)16(20)21-19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-15H
InChIKeyJDNOYKMHEAXQJN-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro 2,3-dichloro-4,4-diphenylbutanoate?
The IUPAC name of chloro 2,3-dichloro-4,4-diphenylbutanoate (CID 175560924) is chloro 2,3-dichloro-4,4-diphenylbutanoate.
What is the SMILES notation for chloro 2,3-dichloro-4,4-diphenylbutanoate?
The canonical SMILES for chloro 2,3-dichloro-4,4-diphenylbutanoate is O=C(OCl)C(Cl)C(Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of chloro 2,3-dichloro-4,4-diphenylbutanoate?
The InChIKey is JDNOYKMHEAXQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c17-14(15(18)16(20)21-19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-15H.
What are the key properties of chloro 2,3-dichloro-4,4-diphenylbutanoate?
chloro 2,3-dichloro-4,4-diphenylbutanoate has a molecular weight of 343.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2,3-dichloro-4,4-diphenylbutanoate is sourced from PubChem (CID 175560924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).