2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

C20H18Cl2N2O4 — CID 46685633

IUPAC2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCCOc3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C20H18Cl2N2O4/c1-13-2-4-14(5-3-13)20-24-23-18(28-20)8-9-19(25)27-11-10-26-17-7-6-15(21)12-16(17)22/h2-7,12H,8-11H2,1H3
InChIKeyRNTMVUBUUZPAAO-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.91
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 46685633) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID46685633
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
SMILESCc1ccc(-c2nnc(CCC(=O)OCCOc3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C20H18Cl2N2O4/c1-13-2-4-14(5-3-13)20-24-23-18(28-20)8-9-19(25)27-11-10-26-17-7-6-15(21)12-16(17)22/h2-7,12H,8-11H2,1H3
InChIKeyRNTMVUBUUZPAAO-UHFFFAOYSA-N
XLogP4.91
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.91
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

(5-chloro-2-methoxyphenyl)methyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660052
2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 40910245
N-(5-chloro-2-methylphenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 51229815
2-(2,4-dichlorophenoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 110318447
2-[2-(2-chloro-5-methylphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656079
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55481732
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427804
N-(3,4-dichlorophenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9071658
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55730775
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427827
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 82131894

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 46685633) is 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OCCOc3ccc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is RNTMVUBUUZPAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-13-2-4-14(5-3-13)20-24-23-18(28-20)8-9-19(25)27-11-10-26-17-7-6-15(21)12-16(17)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?
2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 421.28 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 46685633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).