[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C28H27N3O5 — CID 31312437

IUPAC[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1
InChIInChI=1S/C28H27N3O5/c1-18(2)19-8-10-20(11-9-19)27-30-25(36-31-27)16-17-26(32)35-22-14-12-21(13-15-22)29-28(33)23-6-4-5-7-24(23)34-3/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyPWEDTHOXUFHHPH-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.66
Rot. Bonds9

About [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 31312437) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID31312437
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1
InChIInChI=1S/C28H27N3O5/c1-18(2)19-8-10-20(11-9-19)27-30-25(36-31-27)16-17-26(32)35-22-14-12-21(13-15-22)29-28(33)23-6-4-5-7-24(23)34-3/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyPWEDTHOXUFHHPH-UHFFFAOYSA-N
XLogP5.66
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 100762308
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 55684802
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 95990367
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31066407
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
methyl 3-[2-methylpropyl-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55820741

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 31312437) is [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1ccccc1C(=O)Nc1ccc(OC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1.
What is the InChIKey of [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is PWEDTHOXUFHHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(2)19-8-10-20(11-9-19)27-30-25(36-31-27)16-17-26(32)35-22-14-12-21(13-15-22)29-28(33)23-6-4-5-7-24(23)34-3/h4-15,18H,16-17H2,1-3H3,(H,29,33).
What are the key properties of [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 485.54 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 31312437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).