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

C18H15Cl3O4 — CID 91733619

IUPAC1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(C(=O)Oc2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-15-8-13(19)7-14(20)16(15)21/h3-8,10H,9H2,1-2H3
InChIKeyJPHAYAMXWGYBEV-UHFFFAOYSA-N
MW401.67 g/mol
LogP5.68
Rot. Bonds5

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

1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate (PubChem CID 91733619) has the molecular formula C18H15Cl3O4 and a molecular weight of 401.67 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
PubChem CID91733619
Molecular FormulaC18H15Cl3O4
Molecular Weight401.67 g/mol
Exact Mass400.00
IUPAC Name1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(C(=O)Oc2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-15-8-13(19)7-14(20)16(15)21/h3-8,10H,9H2,1-2H3
InChIKeyJPHAYAMXWGYBEV-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 91733577
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
2-methylpropyl 3-aminobenzoate
CID 15914844
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91733769
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate (CID 91733619) is 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate is CC(C)COC(=O)c1cccc(C(=O)Oc2cc(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The InChIKey is JPHAYAMXWGYBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-15-8-13(19)7-14(20)16(15)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate?
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate has a molecular weight of 401.67 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91733619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).