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

C22H23NO5 — CID 140877917

IUPACmethyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate
SMILESCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26-2)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,23,24)
InChIKeyHIOUKHPEXNYVFH-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.72
Rot. Bonds8

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

methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate (PubChem CID 140877917) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate
PubChem CID140877917
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate
SMILESCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26-2)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,23,24)
InChIKeyHIOUKHPEXNYVFH-UHFFFAOYSA-N
XLogP3.72
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.72
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-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate (CID 140877917) is methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate is CCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate?
The InChIKey is HIOUKHPEXNYVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26-2)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate?
methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).