1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate

C23H17Cl3O5 — CID 91728163

IUPAC1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H17Cl3O5/c24-16-12-19(25)23(20(26)13-16)31-22(28)10-9-21(27)29-14-15-5-4-8-18(11-15)30-17-6-2-1-3-7-17/h1-8,11-13H,9-10,14H2
InChIKeyLLZYSLJTYXECJV-UHFFFAOYSA-N
MW479.74 g/mol
LogP6.87
Rot. Bonds8

About 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate

1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91728163) has the molecular formula C23H17Cl3O5 and a molecular weight of 479.74 g/mol. Its IUPAC name is 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91728163
Molecular FormulaC23H17Cl3O5
Molecular Weight479.74 g/mol
Exact Mass478.01
IUPAC Name1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H17Cl3O5/c24-16-12-19(25)23(20(26)13-16)31-22(28)10-9-21(27)29-14-15-5-4-8-18(11-15)30-17-6-2-1-3-7-17/h1-8,11-13H,9-10,14H2
InChIKeyLLZYSLJTYXECJV-UHFFFAOYSA-N
XLogP6.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.74
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
CID 2784853
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91728163) is 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate is O=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is LLZYSLJTYXECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3O5/c24-16-12-19(25)23(20(26)13-16)31-22(28)10-9-21(27)29-14-15-5-4-8-18(11-15)30-17-6-2-1-3-7-17/h1-8,11-13H,9-10,14H2.
What are the key properties of 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 479.74 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91728163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).