methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate

C18H14BrNO4 — CID 10271578

IUPACmethyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(Br)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C18H14BrNO4/c1-23-18(22)13-9-14(21)16-12(19)7-8-15(17(16)20-13)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyQGKHMIGGDAJRDK-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.66
Rot. Bonds4

About methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate

methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate (PubChem CID 10271578) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate
PubChem CID10271578
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Namemethyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(Br)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C18H14BrNO4/c1-23-18(22)13-9-14(21)16-12(19)7-8-15(17(16)20-13)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyQGKHMIGGDAJRDK-UHFFFAOYSA-N
XLogP3.66
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate (CID 10271578) is methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2c(Br)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate?
The InChIKey is QGKHMIGGDAJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-23-18(22)13-9-14(21)16-12(19)7-8-15(17(16)20-13)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate?
methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-oxo-8-phenylmethoxy-1H-quinoline-2-carboxylate is sourced from PubChem (CID 10271578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).