ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate

C29H29N3O3 — CID 77274477

IUPACethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2C)C1
InChIInChI=1S/C29H29N3O3/c1-3-34-29(33)24-13-15-25(18-24)30-26-16-14-23(17-19(26)2)27-31-28(35-32-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,14,16-17,24-25,30H,3,13,15,18H2,1-2H3
InChIKeyRZEDDJTWQWVTBW-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.52
Rot. Bonds7

About ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate

ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate (PubChem CID 77274477) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate
PubChem CID77274477
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Nameethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2C)C1
InChIInChI=1S/C29H29N3O3/c1-3-34-29(33)24-13-15-25(18-24)30-26-16-14-23(17-19(26)2)27-31-28(35-32-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,14,16-17,24-25,30H,3,13,15,18H2,1-2H3
InChIKeyRZEDDJTWQWVTBW-UHFFFAOYSA-N
XLogP6.52
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate (CID 77274477) is ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate is CCOC(=O)C1CCC(Nc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2C)C1.
What is the InChIKey of ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate?
The InChIKey is RZEDDJTWQWVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-3-34-29(33)24-13-15-25(18-24)30-26-16-14-23(17-19(26)2)27-31-28(35-32-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,14,16-17,24-25,30H,3,13,15,18H2,1-2H3.
What are the key properties of ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate?
ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate is sourced from PubChem (CID 77274477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).