methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate

C36H43N3O5 — CID 140611556

IUPACmethyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2noc(-c3ccc(CCC(=O)OC)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)cc1
InChIInChI=1S/C36H43N3O5/c1-6-7-8-9-10-23-43-30-20-15-26(16-21-30)33-38-35(44-39-33)28-12-11-25(17-22-32(40)42-5)31(24-28)37-34(41)27-13-18-29(19-14-27)36(2,3)4/h11-16,18-21,24H,6-10,17,22-23H2,1-5H3,(H,37,41)
InChIKeyBSOHTTXEBFJZOR-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.41
Rot. Bonds14

About methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate

methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate (PubChem CID 140611556) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate
PubChem CID140611556
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Namemethyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2noc(-c3ccc(CCC(=O)OC)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)cc1
InChIInChI=1S/C36H43N3O5/c1-6-7-8-9-10-23-43-30-20-15-26(16-21-30)33-38-35(44-39-33)28-12-11-25(17-22-32(40)42-5)31(24-28)37-34(41)27-13-18-29(19-14-27)36(2,3)4/h11-16,18-21,24H,6-10,17,22-23H2,1-5H3,(H,37,41)
InChIKeyBSOHTTXEBFJZOR-UHFFFAOYSA-N
XLogP8.41
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
CID 172686948
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
CID 155084773
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
4-tert-butylbenzamide;ethane;methyl 3-[4-[5-(4-heptoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoate;(E)-3-methylpent-2-ene
CID 144758595
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-4-pentoxybenzamide
CID 35344022

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate (CID 140611556) is methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate is CCCCCCCOc1ccc(-c2noc(-c3ccc(CCC(=O)OC)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)cc1.
What is the InChIKey of methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate?
The InChIKey is BSOHTTXEBFJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-6-7-8-9-10-23-43-30-20-15-26(16-21-30)33-38-35(44-39-33)28-12-11-25(17-22-32(40)42-5)31(24-28)37-34(41)27-13-18-29(19-14-27)36(2,3)4/h11-16,18-21,24H,6-10,17,22-23H2,1-5H3,(H,37,41).
What are the key properties of methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate?
methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate has a molecular weight of 597.76 g/mol, XLogP of 8.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate is sourced from PubChem (CID 140611556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).