4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate

C16H12Cl2O4 — CID 91726923

IUPAC4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccccc1
InChIInChI=1S/C16H12Cl2O4/c17-12-7-4-8-13(16(12)18)22-15(20)10-9-14(19)21-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyWGOJWQPZCRSLDC-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.28
Rot. Bonds5

About 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate

4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate (PubChem CID 91726923) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate.

Molecular Properties

Compound Name4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
PubChem CID91726923
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccccc1
InChIInChI=1S/C16H12Cl2O4/c17-12-7-4-8-13(16(12)18)22-15(20)10-9-14(19)21-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyWGOJWQPZCRSLDC-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl) 2-bromoacetate
CID 91723900
1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
CID 91700726
(2,3-dichlorophenyl) 2,2-diphenylacetate
CID 5086798
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
(2-chlorophenyl) 3-aminopropanoate
CID 82112337
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
diphenyl nonanedioate
CID 18428919
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
(2,3-dichlorophenyl) 2-pyrazin-2-ylacetate
CID 174964447

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate?
The IUPAC name of 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate (CID 91726923) is 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate.
What is the SMILES notation for 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate?
The canonical SMILES for 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate is O=C(CCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccccc1.
What is the InChIKey of 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate?
The InChIKey is WGOJWQPZCRSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-12-7-4-8-13(16(12)18)22-15(20)10-9-14(19)21-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate?
4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate has a molecular weight of 339.17 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate is sourced from PubChem (CID 91726923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).