methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate

C17H13NO3 — CID 11076801

IUPACmethyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-15(11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)16(14)19/h2-10H,1H3,(H,18,19)
InChIKeyKLTNGKQVNDTSIE-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.98
Rot. Bonds2

About methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate

methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate (PubChem CID 11076801) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate
PubChem CID11076801
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H13NO3/c1-21-17(20)14-15(11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)16(14)19/h2-10H,1H3,(H,18,19)
InChIKeyKLTNGKQVNDTSIE-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate (CID 11076801) is methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate?
The InChIKey is KLTNGKQVNDTSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(20)14-15(11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)16(14)19/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 4-oxo-2-phenyl-1H-quinoline-3-carboxylate?
methyl 4-oxo-2-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-2-phenyl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11076801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).