methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate

C17H13NO3 — CID 140877903

IUPACmethyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-10-18-15-9-12(7-8-13(15)16(14)19)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyISPUGEYHRYGAGZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.98
Rot. Bonds2

About methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate

methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate (PubChem CID 140877903) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate
PubChem CID140877903
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-10-18-15-9-12(7-8-13(15)16(14)19)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKeyISPUGEYHRYGAGZ-UHFFFAOYSA-N
XLogP2.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 220876
Ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
CID 2986317
4-Hydroxy-7-trifluoromethylquinoline-3-carboxylic acid
CID 68459
Amquinate
CID 28414
Methyl 4-hydroxyquinoline-3-carboxylate
CID 279958
4-Oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 308815
Ethyl 4-hydroxybenzo(h)quinoline-3-carboxylate
CID 613604
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
Gnf-PF-4421
CID 684193
Ethyl 6-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 690399
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
4-Quinolone-3-carboxylic acid
CID 220875

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate (CID 140877903) is methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(-c3ccccc3)ccc2c1=O.
What is the InChIKey of methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The InChIKey is ISPUGEYHRYGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(20)14-10-18-15-9-12(7-8-13(15)16(14)19)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-phenyl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140877903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).