ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate

C21H20N2O4 — CID 59596096

IUPACethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(NC=O)c2ccc3[nH]c(=O)c(C)cc3c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(26)15-6-4-14(5-7-15)19(22-12-24)16-8-9-18-17(11-16)10-13(2)20(25)23-18/h4-12,19H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyTUDMAXFOUBXUGH-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.85
Rot. Bonds6

About ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate

ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate (PubChem CID 59596096) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate
PubChem CID59596096
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(NC=O)c2ccc3[nH]c(=O)c(C)cc3c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(26)15-6-4-14(5-7-15)19(22-12-24)16-8-9-18-17(11-16)10-13(2)20(25)23-18/h4-12,19H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyTUDMAXFOUBXUGH-UHFFFAOYSA-N
XLogP2.85
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate (CID 59596096) is ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate is CCOC(=O)c1ccc(C(NC=O)c2ccc3[nH]c(=O)c(C)cc3c2)cc1.
What is the InChIKey of ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate?
The InChIKey is TUDMAXFOUBXUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-27-21(26)15-6-4-14(5-7-15)19(22-12-24)16-8-9-18-17(11-16)10-13(2)20(25)23-18/h4-12,19H,3H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate?
ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[formamido-(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzoate is sourced from PubChem (CID 59596096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).