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

C27H27Cl3O3 — CID 10368893

IUPAC(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C27H27Cl3O3/c1-2-3-4-5-6-7-16-32-22-14-12-20(13-15-22)19-8-10-21(11-9-19)27(31)33-26-18-24(29)23(28)17-25(26)30/h8-15,17-18H,2-7,16H2,1H3
InChIKeyXLTFOTSNIVLSRI-UHFFFAOYSA-N
MW505.87 g/mol
LogP9.27
Rot. Bonds11

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

(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate (PubChem CID 10368893) has the molecular formula C27H27Cl3O3 and a molecular weight of 505.87 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
PubChem CID10368893
Molecular FormulaC27H27Cl3O3
Molecular Weight505.87 g/mol
Exact Mass504.10
IUPAC Name(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C27H27Cl3O3/c1-2-3-4-5-6-7-16-32-22-14-12-20(13-15-22)19-8-10-21(11-9-19)27(31)33-26-18-24(29)23(28)17-25(26)30/h8-15,17-18H,2-7,16H2,1H3
InChIKeyXLTFOTSNIVLSRI-UHFFFAOYSA-N
XLogP9.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate
CID 10389783
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate (CID 10368893) is (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate?
The InChIKey is XLTFOTSNIVLSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3O3/c1-2-3-4-5-6-7-16-32-22-14-12-20(13-15-22)19-8-10-21(11-9-19)27(31)33-26-18-24(29)23(28)17-25(26)30/h8-15,17-18H,2-7,16H2,1H3.
What are the key properties of (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate?
(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate has a molecular weight of 505.87 g/mol, XLogP of 9.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 10368893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).