methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate

C22H21BrN2O3 — CID 133474199

IUPACmethyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCOC(c3ccccc3)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C22H21BrN2O3/c1-27-22(26)20-13-19(17-11-15(23)7-8-18(17)25-20)24-16-9-10-28-21(12-16)14-5-3-2-4-6-14/h2-8,11,13,16,21H,9-10,12H2,1H3,(H,24,25)
InChIKeyKUECPOQNLFCXTR-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.12
Rot. Bonds4

About methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate (PubChem CID 133474199) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
PubChem CID133474199
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Namemethyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCOC(c3ccccc3)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C22H21BrN2O3/c1-27-22(26)20-13-19(17-11-15(23)7-8-18(17)25-20)24-16-9-10-28-21(12-16)14-5-3-2-4-6-14/h2-8,11,13,16,21H,9-10,12H2,1H3,(H,24,25)
InChIKeyKUECPOQNLFCXTR-UHFFFAOYSA-N
XLogP5.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate (CID 133474199) is methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate is COC(=O)c1cc(NC2CCOC(c3ccccc3)C2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate?
The InChIKey is KUECPOQNLFCXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-27-22(26)20-13-19(17-11-15(23)7-8-18(17)25-20)24-16-9-10-28-21(12-16)14-5-3-2-4-6-14/h2-8,11,13,16,21H,9-10,12H2,1H3,(H,24,25).
What are the key properties of methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate has a molecular weight of 441.33 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133474199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).