bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate

C18H25ClO6 — CID 58911479

IUPACbis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate
SMILESCOCCOC(=O)CCC(Cc1ccc(Cl)cc1)C(=O)OCCOC
InChIInChI=1S/C18H25ClO6/c1-22-9-11-24-17(20)8-5-15(18(21)25-12-10-23-2)13-14-3-6-16(19)7-4-14/h3-4,6-7,15H,5,8-13H2,1-2H3
InChIKeyHNGSISDHUJOADY-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.66
Rot. Bonds12

About bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate

bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate (PubChem CID 58911479) has the molecular formula C18H25ClO6 and a molecular weight of 372.85 g/mol. Its IUPAC name is bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate
PubChem CID58911479
Molecular FormulaC18H25ClO6
Molecular Weight372.85 g/mol
Exact Mass372.13
IUPAC Namebis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate
SMILESCOCCOC(=O)CCC(Cc1ccc(Cl)cc1)C(=O)OCCOC
InChIInChI=1S/C18H25ClO6/c1-22-9-11-24-17(20)8-5-15(18(21)25-12-10-23-2)13-14-3-6-16(19)7-4-14/h3-4,6-7,15H,5,8-13H2,1-2H3
InChIKeyHNGSISDHUJOADY-UHFFFAOYSA-N
XLogP2.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-methoxyethyl 2-(4-chloroanilino)acetate
CID 61302455
1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91715983
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
CID 53431404
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
CID 53431403
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate?
The IUPAC name of bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate (CID 58911479) is bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate.
What is the SMILES notation for bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate?
The canonical SMILES for bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate is COCCOC(=O)CCC(Cc1ccc(Cl)cc1)C(=O)OCCOC.
What is the InChIKey of bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate?
The InChIKey is HNGSISDHUJOADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO6/c1-22-9-11-24-17(20)8-5-15(18(21)25-12-10-23-2)13-14-3-6-16(19)7-4-14/h3-4,6-7,15H,5,8-13H2,1-2H3.
What are the key properties of bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate?
bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate has a molecular weight of 372.85 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate is sourced from PubChem (CID 58911479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).