quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate

C22H18N2O2 — CID 1166441

IUPACquinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C
InChIInChI=1S/C22H18N2O2/c1-3-17-14(2)20(16-10-4-5-11-18(16)24-17)22(25)26-19-12-6-8-15-9-7-13-23-21(15)19/h4-13H,3H2,1-2H3
InChIKeyJTUWGECBMWJTSJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.87
Rot. Bonds3

About quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate

quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 1166441) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID1166441
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Namequinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C
InChIInChI=1S/C22H18N2O2/c1-3-17-14(2)20(16-10-4-5-11-18(16)24-17)22(25)26-19-12-6-8-15-9-7-13-23-21(15)19/h4-13H,3H2,1-2H3
InChIKeyJTUWGECBMWJTSJ-UHFFFAOYSA-N
XLogP4.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate (CID 1166441) is quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C.
What is the InChIKey of quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is JTUWGECBMWJTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-3-17-14(2)20(16-10-4-5-11-18(16)24-17)22(25)26-19-12-6-8-15-9-7-13-23-21(15)19/h4-13H,3H2,1-2H3.
What are the key properties of quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate?
quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 1166441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).