1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C23H25ClN2O5 — CID 43031874

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C23H25ClN2O5/c1-13(2)12-29-20-18(24)10-17(11-19(20)28-5)23(27)30-15(4)21-25-26-22(31-21)16-8-6-14(3)7-9-16/h6-11,13,15H,12H2,1-5H3
InChIKeyKLJYKMKZWOKEEW-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.66
Rot. Bonds8

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 43031874) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID43031874
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C23H25ClN2O5/c1-13(2)12-29-20-18(24)10-17(11-19(20)28-5)23(27)30-15(4)21-25-26-22(31-21)16-8-6-14(3)7-9-16/h6-11,13,15H,12H2,1-5H3
InChIKeyKLJYKMKZWOKEEW-UHFFFAOYSA-N
XLogP5.66
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 46824605
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913744
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 46824256
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 43031874) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OC(C)c2nnc(-c3ccc(C)cc3)o2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is KLJYKMKZWOKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-13(2)12-29-20-18(24)10-17(11-19(20)28-5)23(27)30-15(4)21-25-26-22(31-21)16-8-6-14(3)7-9-16/h6-11,13,15H,12H2,1-5H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 444.92 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 43031874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).