2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid

C21H27NO4 — CID 68605747

IUPAC2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(CC3CCCCC3)c(=O)n(C)c2c1
InChIInChI=1S/C21H27NO4/c1-13-9-17-20(18(10-13)26-12-19(23)24)14(2)16(21(25)22(17)3)11-15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,23,24)
InChIKeyAGOULFNHOJMQRZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.74
Rot. Bonds5

About 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid

2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid (PubChem CID 68605747) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid
PubChem CID68605747
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(CC3CCCCC3)c(=O)n(C)c2c1
InChIInChI=1S/C21H27NO4/c1-13-9-17-20(18(10-13)26-12-19(23)24)14(2)16(21(25)22(17)3)11-15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,23,24)
InChIKeyAGOULFNHOJMQRZ-UHFFFAOYSA-N
XLogP3.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid (CID 68605747) is 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C)c(CC3CCCCC3)c(=O)n(C)c2c1.
What is the InChIKey of 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid?
The InChIKey is AGOULFNHOJMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-9-17-20(18(10-13)26-12-19(23)24)14(2)16(21(25)22(17)3)11-15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid?
2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid has a molecular weight of 357.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylmethyl)-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 68605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).