methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

C24H27NO5 — CID 140877888

IUPACmethyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCCCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C24H27NO5/c1-3-4-6-9-17-14-19-21(25-16-20(23(19)26)24(27)28-2)15-22(17)30-13-12-29-18-10-7-5-8-11-18/h5,7-8,10-11,14-16H,3-4,6,9,12-13H2,1-2H3,(H,25,26)
InChIKeyPKCSMUFRMWUPPT-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.51
Rot. Bonds10

About methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (PubChem CID 140877888) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
PubChem CID140877888
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCCCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C24H27NO5/c1-3-4-6-9-17-14-19-21(25-16-20(23(19)26)24(27)28-2)15-22(17)30-13-12-29-18-10-7-5-8-11-18/h5,7-8,10-11,14-16H,3-4,6,9,12-13H2,1-2H3,(H,25,26)
InChIKeyPKCSMUFRMWUPPT-UHFFFAOYSA-N
XLogP4.51
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (CID 140877888) is methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is CCCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is PKCSMUFRMWUPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-4-6-9-17-14-19-21(25-16-20(23(19)26)24(27)28-2)15-22(17)30-13-12-29-18-10-7-5-8-11-18/h5,7-8,10-11,14-16H,3-4,6,9,12-13H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).