[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate

C25H27N3O4 — CID 86934059

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H27N3O4/c29-23(13-7-12-22-27-28-25(32-22)19-10-5-2-6-11-19)31-21-16-14-20(15-17-21)26-24(30)18-8-3-1-4-9-18/h2,5-6,10-11,14-18H,1,3-4,7-9,12-13H2,(H,26,30)
InChIKeyKYQHDQDGGFAHJO-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.18
Rot. Bonds8

About [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate

[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate (PubChem CID 86934059) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate
PubChem CID86934059
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H27N3O4/c29-23(13-7-12-22-27-28-25(32-22)19-10-5-2-6-11-19)31-21-16-14-20(15-17-21)26-24(30)18-8-3-1-4-9-18/h2,5-6,10-11,14-18H,1,3-4,7-9,12-13H2,(H,26,30)
InChIKeyKYQHDQDGGFAHJO-UHFFFAOYSA-N
XLogP5.18
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
N-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]cyclopropanecarboxamide
CID 60522435
N-[4-(2-chlorophenoxy)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 35894204
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
[4-(cyclopropanecarbonylamino)phenyl] 2-(cyclopentanecarbonylamino)acetate
CID 56805893
N-cyclopentyl-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 42346090
(2S)-1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 125130518
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 46405367
N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186
3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 7130632
N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]cyclohexanecarboxamide
CID 839397

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate (CID 86934059) is [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate is O=C(CCCc1nnc(-c2ccccc2)o1)Oc1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate?
The InChIKey is KYQHDQDGGFAHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-23(13-7-12-22-27-28-25(32-22)19-10-5-2-6-11-19)31-21-16-14-20(15-17-21)26-24(30)18-8-3-1-4-9-18/h2,5-6,10-11,14-18H,1,3-4,7-9,12-13H2,(H,26,30).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate?
[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate has a molecular weight of 433.51 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate is sourced from PubChem (CID 86934059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).