1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate

C18H15Cl3O4 — CID 91733488

IUPAC1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESCc1ccccc1OC(=O)CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3O4/c1-11-5-2-3-6-15(11)24-16(22)7-4-8-17(23)25-18-13(20)9-12(19)10-14(18)21/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyFLYJSPDECFFSEX-UHFFFAOYSA-N
MW401.67 g/mol
LogP5.64
Rot. Bonds6

About 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate

1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate (PubChem CID 91733488) has the molecular formula C18H15Cl3O4 and a molecular weight of 401.67 g/mol. Its IUPAC name is 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
PubChem CID91733488
Molecular FormulaC18H15Cl3O4
Molecular Weight401.67 g/mol
Exact Mass400.00
IUPAC Name1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESCc1ccccc1OC(=O)CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3O4/c1-11-5-2-3-6-15(11)24-16(22)7-4-8-17(23)25-18-13(20)9-12(19)10-14(18)21/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyFLYJSPDECFFSEX-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.67
LogP ≤ 55.64
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-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492
(2-methylphenyl) 4-methylpentanoate
CID 78776879
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate (CID 91733488) is 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate is Cc1ccccc1OC(=O)CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The InChIKey is FLYJSPDECFFSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3O4/c1-11-5-2-3-6-15(11)24-16(22)7-4-8-17(23)25-18-13(20)9-12(19)10-14(18)21/h2-3,5-6,9-10H,4,7-8H2,1H3.
What are the key properties of 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate has a molecular weight of 401.67 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91733488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).