1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate

C17H13Cl3O4 — CID 91720626

IUPAC1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3O4/c1-2-7-23-16(21)11-5-3-4-6-12(11)17(22)24-10-8-13(18)15(20)14(19)9-10/h3-6,8-9H,2,7H2,1H3
InChIKeyFPUOQEWJPFMIFS-UHFFFAOYSA-N
MW387.65 g/mol
LogP5.43
Rot. Bonds5

About 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate

1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate (PubChem CID 91720626) has the molecular formula C17H13Cl3O4 and a molecular weight of 387.65 g/mol. Its IUPAC name is 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
PubChem CID91720626
Molecular FormulaC17H13Cl3O4
Molecular Weight387.65 g/mol
Exact Mass385.99
IUPAC Name1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl3O4/c1-2-7-23-16(21)11-5-3-4-6-12(11)17(22)24-10-8-13(18)15(20)14(19)9-10/h3-6,8-9H,2,7H2,1H3
InChIKeyFPUOQEWJPFMIFS-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
propyl 2,3,5-trichlorobenzoate
CID 22448170
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 2-methylbenzoate
CID 23432654
4-O-(3,4-dichlorophenyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730763
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate (CID 91720626) is 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate?
The InChIKey is FPUOQEWJPFMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O4/c1-2-7-23-16(21)11-5-3-4-6-12(11)17(22)24-10-8-13(18)15(20)14(19)9-10/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate?
1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate has a molecular weight of 387.65 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).