methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate

C22H23NO4 — CID 26383

IUPACmethyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate
SMILESCCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
InChIKeyNNOPDLNHPOLRRE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.24
Rot. Bonds7

About methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate

methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate (PubChem CID 26383) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate
PubChem CID26383
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate
SMILESCCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
InChIKeyNNOPDLNHPOLRRE-UHFFFAOYSA-N
XLogP4.24
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate (CID 26383) is methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate is CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1.
What is the InChIKey of methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate?
The InChIKey is NNOPDLNHPOLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24).
What are the key properties of methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate?
methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate is sourced from PubChem (CID 26383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).