methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate

C24H19NO3 — CID 67607446

IUPACmethyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(-c3cc(=O)c4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H19NO3/c1-28-24(27)19-12-8-17(9-13-19)14-16-6-10-18(11-7-16)22-15-23(26)20-4-2-3-5-21(20)25-22/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyPXUSAWUNNXTSRG-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.57
Rot. Bonds4

About methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate

methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate (PubChem CID 67607446) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate
PubChem CID67607446
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(-c3cc(=O)c4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H19NO3/c1-28-24(27)19-12-8-17(9-13-19)14-16-6-10-18(11-7-16)22-15-23(26)20-4-2-3-5-21(20)25-22/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyPXUSAWUNNXTSRG-UHFFFAOYSA-N
XLogP4.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate (CID 67607446) is methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(-c3cc(=O)c4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate?
The InChIKey is PXUSAWUNNXTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-28-24(27)19-12-8-17(9-13-19)14-16-6-10-18(11-7-16)22-15-23(26)20-4-2-3-5-21(20)25-22/h2-13,15H,14H2,1H3,(H,25,26).
What are the key properties of methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate?
methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate is sourced from PubChem (CID 67607446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).