methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate

C26H23Cl3O5 — CID 132557169

IUPACmethyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OCc2ccccc2Cl)cc(OCc2ccccc2Cl)c1C(=O)CCCl
InChIInChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-20(33-15-17-6-2-4-8-21(17)28)14-24(26(19)23(30)10-11-27)34-16-18-7-3-5-9-22(18)29/h2-9,12,14H,10-11,13,15-16H2,1H3
InChIKeyZLDRGOHZIXHKDK-UHFFFAOYSA-N
MW521.82 g/mol
LogP6.68
Rot. Bonds11

About methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate

methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate (PubChem CID 132557169) has the molecular formula C26H23Cl3O5 and a molecular weight of 521.82 g/mol. Its IUPAC name is methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
PubChem CID132557169
Molecular FormulaC26H23Cl3O5
Molecular Weight521.82 g/mol
Exact Mass520.06
IUPAC Namemethyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OCc2ccccc2Cl)cc(OCc2ccccc2Cl)c1C(=O)CCCl
InChIInChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-20(33-15-17-6-2-4-8-21(17)28)14-24(26(19)23(30)10-11-27)34-16-18-7-3-5-9-22(18)29/h2-9,12,14H,10-11,13,15-16H2,1H3
InChIKeyZLDRGOHZIXHKDK-UHFFFAOYSA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.82
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
CID 132557168
methyl 2-[(2-chlorophenyl)methoxy]-4-methoxybenzoate
CID 25235977
1,2,4-tris[(2-chlorophenyl)methoxy]benzene
CID 139941968
methyl 4-[[2-[(2-chlorophenyl)methoxy]benzoyl]-methylamino]butanoate
CID 134033396
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
2-(chloromethyl)-1-[(2-chlorophenyl)methoxy]-4-methoxybenzene
CID 43268073
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582
[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 43267981
2,5-bis[(2-chlorophenyl)methoxy]phenol
CID 139941911
1-[2-[(2-chlorophenyl)methoxy]phenyl]propan-1-one
CID 29287743
1-[4-[(2-chlorophenyl)methoxy]-2-methylphenyl]ethanone
CID 91864298
2-chloro-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 19168424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The IUPAC name of methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate (CID 132557169) is methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate is COC(=O)Cc1cc(OCc2ccccc2Cl)cc(OCc2ccccc2Cl)c1C(=O)CCCl.
What is the InChIKey of methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The InChIKey is ZLDRGOHZIXHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-20(33-15-17-6-2-4-8-21(17)28)14-24(26(19)23(30)10-11-27)34-16-18-7-3-5-9-22(18)29/h2-9,12,14H,10-11,13,15-16H2,1H3.
What are the key properties of methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate has a molecular weight of 521.82 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate is sourced from PubChem (CID 132557169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).