(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate

C23H19Cl3O4 — CID 10389783

IUPAC(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate
SMILESCCCCOc1ccc(Oc2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl3O4/c1-2-3-12-28-16-8-10-18(11-9-16)29-17-6-4-15(5-7-17)23(27)30-22-14-20(25)19(24)13-21(22)26/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBMAWWNYKVILLGT-UHFFFAOYSA-N
MW465.76 g/mol
LogP7.84
Rot. Bonds8

About (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate

(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate (PubChem CID 10389783) has the molecular formula C23H19Cl3O4 and a molecular weight of 465.76 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate
PubChem CID10389783
Molecular FormulaC23H19Cl3O4
Molecular Weight465.76 g/mol
Exact Mass464.03
IUPAC Name(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate
SMILESCCCCOc1ccc(Oc2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl3O4/c1-2-3-12-28-16-8-10-18(11-9-16)29-17-6-4-15(5-7-17)23(27)30-22-14-20(25)19(24)13-21(22)26/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBMAWWNYKVILLGT-UHFFFAOYSA-N
XLogP7.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate 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

(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
CID 10368893
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(2,4,5-trichlorophenyl) 4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethynyl]phenyl]benzoate
CID 10326144
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate (CID 10389783) is (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate is CCCCOc1ccc(Oc2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate?
The InChIKey is BMAWWNYKVILLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3O4/c1-2-3-12-28-16-8-10-18(11-9-16)29-17-6-4-15(5-7-17)23(27)30-22-14-20(25)19(24)13-21(22)26/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate?
(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate has a molecular weight of 465.76 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate is sourced from PubChem (CID 10389783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).