4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide

C23H23Cl2N3O3 — CID 16557568

IUPAC4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
SMILESCc1cc(OCCCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2N3O3/c1-15-13-17(10-11-19(15)24)30-12-4-7-22(29)28(16-8-9-16)14-21-26-27-23(31-21)18-5-2-3-6-20(18)25/h2-3,5-6,10-11,13,16H,4,7-9,12,14H2,1H3
InChIKeyXGKPKVKOMVQEDY-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.70
Rot. Bonds9

About 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide

4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide (PubChem CID 16557568) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
PubChem CID16557568
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
SMILESCc1cc(OCCCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2N3O3/c1-15-13-17(10-11-19(15)24)30-12-4-7-22(29)28(16-8-9-16)14-21-26-27-23(31-21)18-5-2-3-6-20(18)25/h2-3,5-6,10-11,13,16H,4,7-9,12,14H2,1H3
InChIKeyXGKPKVKOMVQEDY-UHFFFAOYSA-N
XLogP5.70
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide (CID 16557568) is 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide is Cc1cc(OCCCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide?
The InChIKey is XGKPKVKOMVQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-15-13-17(10-11-19(15)24)30-12-4-7-22(29)28(16-8-9-16)14-21-26-27-23(31-21)18-5-2-3-6-20(18)25/h2-3,5-6,10-11,13,16H,4,7-9,12,14H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide?
4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide has a molecular weight of 460.36 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide is sourced from PubChem (CID 16557568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).