1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

C18H15Cl3O4 — CID 91733502

IUPAC1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCc1cccc(OC(=O)CCC(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H15Cl3O4/c1-10-4-3-5-15(11(10)2)24-16(22)6-7-17(23)25-18-13(20)8-12(19)9-14(18)21/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYSIQDBTTXRILSO-UHFFFAOYSA-N
MW401.67 g/mol
LogP5.55
Rot. Bonds5

About 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91733502) has the molecular formula C18H15Cl3O4 and a molecular weight of 401.67 g/mol. Its IUPAC name is 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91733502
Molecular FormulaC18H15Cl3O4
Molecular Weight401.67 g/mol
Exact Mass400.00
IUPAC Name1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCc1cccc(OC(=O)CCC(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H15Cl3O4/c1-10-4-3-5-15(11(10)2)24-16(22)6-7-17(23)25-18-13(20)8-12(19)9-14(18)21/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYSIQDBTTXRILSO-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.67
LogP ≤ 55.55
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

1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
bis(2,3-dimethylphenyl) carbonate
CID 23435013
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91703008
(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
CID 86929341

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91733502) is 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is Cc1cccc(OC(=O)CCC(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1C.
What is the InChIKey of 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is YSIQDBTTXRILSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3O4/c1-10-4-3-5-15(11(10)2)24-16(22)6-7-17(23)25-18-13(20)8-12(19)9-14(18)21/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 401.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91733502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).