3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid

C25H28ClN3O4 — CID 123708270

IUPAC3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(NCC2CCC(C(=O)O)C2)ccc1-c1nc(-c2ccc(OC(C)C)c(Cl)c2)no1
InChIInChI=1S/C25H28ClN3O4/c1-14(2)32-22-9-6-17(12-21(22)26)23-28-24(33-29-23)20-8-7-19(10-15(20)3)27-13-16-4-5-18(11-16)25(30)31/h6-10,12,14,16,18,27H,4-5,11,13H2,1-3H3,(H,30,31)
InChIKeyNJYJBTFHBYODPU-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.07
Rot. Bonds8

About 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid

3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 123708270) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
PubChem CID123708270
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(NCC2CCC(C(=O)O)C2)ccc1-c1nc(-c2ccc(OC(C)C)c(Cl)c2)no1
InChIInChI=1S/C25H28ClN3O4/c1-14(2)32-22-9-6-17(12-21(22)26)23-28-24(33-29-23)20-8-7-19(10-15(20)3)27-13-16-4-5-18(11-16)25(30)31/h6-10,12,14,16,18,27H,4-5,11,13H2,1-3H3,(H,30,31)
InChIKeyNJYJBTFHBYODPU-UHFFFAOYSA-N
XLogP6.07
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid (CID 123708270) is 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid is Cc1cc(NCC2CCC(C(=O)O)C2)ccc1-c1nc(-c2ccc(OC(C)C)c(Cl)c2)no1.
What is the InChIKey of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is NJYJBTFHBYODPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-14(2)32-22-9-6-17(12-21(22)26)23-28-24(33-29-23)20-8-7-19(10-15(20)3)27-13-16-4-5-18(11-16)25(30)31/h6-10,12,14,16,18,27H,4-5,11,13H2,1-3H3,(H,30,31).
What are the key properties of 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid?
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 469.97 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylanilino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123708270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).