[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate

C44H38Cl4O8 — CID 19577179

IUPAC[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Cl)cc2Cl)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC(=O)COc3ccc(Cl)cc3Cl)cc2C)OC(=O)c2ccccc21
InChIInChI=1S/C44H38Cl4O8/c1-23(2)30-19-33(25(5)15-39(30)54-41(49)21-52-37-13-11-27(45)17-35(37)47)44(32-10-8-7-9-29(32)43(51)56-44)34-20-31(24(3)4)40(16-26(34)6)55-42(50)22-53-38-14-12-28(46)18-36(38)48/h7-20,23-24H,21-22H2,1-6H3
InChIKeyCHKRAOIYDTWXKL-UHFFFAOYSA-N
MW836.59 g/mol
LogP11.59
Rot. Bonds12

About [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate

[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 19577179) has the molecular formula C44H38Cl4O8 and a molecular weight of 836.59 g/mol. Its IUPAC name is [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID19577179
Molecular FormulaC44H38Cl4O8
Molecular Weight836.59 g/mol
Exact Mass834.13
IUPAC Name[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Cl)cc2Cl)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC(=O)COc3ccc(Cl)cc3Cl)cc2C)OC(=O)c2ccccc21
InChIInChI=1S/C44H38Cl4O8/c1-23(2)30-19-33(25(5)15-39(30)54-41(49)21-52-37-13-11-27(45)17-35(37)47)44(32-10-8-7-9-29(32)43(51)56-44)34-20-31(24(3)4)40(16-26(34)6)55-42(50)22-53-38-14-12-28(46)18-36(38)48/h7-20,23-24H,21-22H2,1-6H3
InChIKeyCHKRAOIYDTWXKL-UHFFFAOYSA-N
XLogP11.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.59
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate (CID 19577179) is [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate is Cc1cc(OC(=O)COc2ccc(Cl)cc2Cl)c(C(C)C)cc1C1(c2cc(C(C)C)c(OC(=O)COc3ccc(Cl)cc3Cl)cc2C)OC(=O)c2ccccc21.
What is the InChIKey of [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is CHKRAOIYDTWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38Cl4O8/c1-23(2)30-19-33(25(5)15-39(30)54-41(49)21-52-37-13-11-27(45)17-35(37)47)44(32-10-8-7-9-29(32)43(51)56-44)34-20-31(24(3)4)40(16-26(34)6)55-42(50)22-53-38-14-12-28(46)18-36(38)48/h7-20,23-24H,21-22H2,1-6H3.
What are the key properties of [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate?
[4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 836.59 g/mol, XLogP of 11.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-(2,4-dichlorophenoxy)acetyl]oxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 19577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).