1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one

C34H32Cl2O8 — CID 57071405

IUPAC1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one
SMILESO=C(COCCOCC(=O)COc1ccc(COc2ccc(Cl)cc2)cc1)COc1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H32Cl2O8/c35-27-5-13-33(14-6-27)41-19-25-1-9-31(10-2-25)43-23-29(37)21-39-17-18-40-22-30(38)24-44-32-11-3-26(4-12-32)20-42-34-15-7-28(36)8-16-34/h1-16H,17-24H2
InChIKeyDJJKGYNSZUFJKZ-UHFFFAOYSA-N
MW639.53 g/mol
LogP6.78
Rot. Bonds19

About 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one

1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one (PubChem CID 57071405) has the molecular formula C34H32Cl2O8 and a molecular weight of 639.53 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one
PubChem CID57071405
Molecular FormulaC34H32Cl2O8
Molecular Weight639.53 g/mol
Exact Mass638.15
IUPAC Name1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one
SMILESO=C(COCCOCC(=O)COc1ccc(COc2ccc(Cl)cc2)cc1)COc1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H32Cl2O8/c35-27-5-13-33(14-6-27)41-19-25-1-9-31(10-2-25)43-23-29(37)21-39-17-18-40-22-30(38)24-44-32-11-3-26(4-12-32)20-42-34-15-7-28(36)8-16-34/h1-16H,17-24H2
InChIKeyDJJKGYNSZUFJKZ-UHFFFAOYSA-N
XLogP6.78
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
1-chloro-3-[(4-chlorophenyl)methoxy]propan-2-one
CID 170561692
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 103042817
1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one?
The IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one (CID 57071405) is 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one.
What is the SMILES notation for 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one?
The canonical SMILES for 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one is O=C(COCCOCC(=O)COc1ccc(COc2ccc(Cl)cc2)cc1)COc1ccc(COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one?
The InChIKey is DJJKGYNSZUFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2O8/c35-27-5-13-33(14-6-27)41-19-25-1-9-31(10-2-25)43-23-29(37)21-39-17-18-40-22-30(38)24-44-32-11-3-26(4-12-32)20-42-34-15-7-28(36)8-16-34/h1-16H,17-24H2.
What are the key properties of 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one?
1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one has a molecular weight of 639.53 g/mol, XLogP of 6.78, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenoxy)methyl]phenoxy]-3-[2-[3-[4-[(4-chlorophenoxy)methyl]phenoxy]-2-oxopropoxy]ethoxy]propan-2-one is sourced from PubChem (CID 57071405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).