[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

C30H20Cl2O6 — CID 2260015

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H20Cl2O6/c31-21-13-9-19(10-14-21)27(33)17-37-29(35)25-7-3-1-5-23(25)24-6-2-4-8-26(24)30(36)38-18-28(34)20-11-15-22(32)16-12-20/h1-16H,17-18H2
InChIKeyIZTHGCYVVZTQKP-UHFFFAOYSA-N
MW547.39 g/mol
LogP6.74
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (PubChem CID 2260015) has the molecular formula C30H20Cl2O6 and a molecular weight of 547.39 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
PubChem CID2260015
Molecular FormulaC30H20Cl2O6
Molecular Weight547.39 g/mol
Exact Mass546.06
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1ccccc1-c1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H20Cl2O6/c31-21-13-9-19(10-14-21)27(33)17-37-29(35)25-7-3-1-5-23(25)24-6-2-4-8-26(24)30(36)38-18-28(34)20-11-15-22(32)16-12-20/h1-16H,17-18H2
InChIKeyIZTHGCYVVZTQKP-UHFFFAOYSA-N
XLogP6.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.39
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (CID 2260015) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is O=C(COC(=O)c1ccccc1-c1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The InChIKey is IZTHGCYVVZTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2O6/c31-21-13-9-19(10-14-21)27(33)17-37-29(35)25-7-3-1-5-23(25)24-6-2-4-8-26(24)30(36)38-18-28(34)20-11-15-22(32)16-12-20/h1-16H,17-18H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate has a molecular weight of 547.39 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 2260015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).