[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate

C18H8Cl6O4 — CID 2774873

IUPAC[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate
SMILESO=C(Oc1ccc(OC(=O)C(Cl)=C(Cl)Cl)c(-c2ccccc2)c1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyOHWGEHLMZYKLFP-UHFFFAOYSA-N
MW500.98 g/mol
LogP6.94
Rot. Bonds5

About [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate

[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate (PubChem CID 2774873) has the molecular formula C18H8Cl6O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate.

Molecular Properties

Compound Name[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate
PubChem CID2774873
Molecular FormulaC18H8Cl6O4
Molecular Weight500.98 g/mol
Exact Mass497.86
IUPAC Name[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate
SMILESO=C(Oc1ccc(OC(=O)C(Cl)=C(Cl)Cl)c(-c2ccccc2)c1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyOHWGEHLMZYKLFP-UHFFFAOYSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate?
The IUPAC name of [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate (CID 2774873) is [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate.
What is the SMILES notation for [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate?
The canonical SMILES for [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate is O=C(Oc1ccc(OC(=O)C(Cl)=C(Cl)Cl)c(-c2ccccc2)c1)C(Cl)=C(Cl)Cl.
What is the InChIKey of [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate?
The InChIKey is OHWGEHLMZYKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate?
[3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate has a molecular weight of 500.98 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl] 2,3,3-trichloroprop-2-enoate is sourced from PubChem (CID 2774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).