[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate

C20H16Cl2N2O4 — CID 86956364

IUPAC[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
SMILESCc1noc(COc2ccc(OC(=O)C3CC3c3ccc(Cl)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H16Cl2N2O4/c1-11-23-19(28-24-11)10-26-13-3-5-14(6-4-13)27-20(25)16-9-15(16)12-2-7-17(21)18(22)8-12/h2-8,15-16H,9-10H2,1H3
InChIKeyJHNYPLBCUAGVDX-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.97
Rot. Bonds6

About [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate

[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate (PubChem CID 86956364) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
PubChem CID86956364
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
SMILESCc1noc(COc2ccc(OC(=O)C3CC3c3ccc(Cl)c(Cl)c3)cc2)n1
InChIInChI=1S/C20H16Cl2N2O4/c1-11-23-19(28-24-11)10-26-13-3-5-14(6-4-13)27-20(25)16-9-15(16)12-2-7-17(21)18(22)8-12/h2-8,15-16H,9-10H2,1H3
InChIKeyJHNYPLBCUAGVDX-UHFFFAOYSA-N
XLogP4.97
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate (CID 86956364) is [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate is Cc1noc(COc2ccc(OC(=O)C3CC3c3ccc(Cl)c(Cl)c3)cc2)n1.
What is the InChIKey of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is JHNYPLBCUAGVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-11-23-19(28-24-11)10-26-13-3-5-14(6-4-13)27-20(25)16-9-15(16)12-2-7-17(21)18(22)8-12/h2-8,15-16H,9-10H2,1H3.
What are the key properties of [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate?
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 86956364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).