[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C18H12BrNO4 — CID 1100770

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO4/c19-12-7-5-11(6-8-12)16(21)10-24-18(23)14-9-17(22)20-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,22)
InChIKeyOBBBVJWTVAVZGI-UHFFFAOYSA-N
MW386.20 g/mol
LogP3.33
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 1100770) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID1100770
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO4/c19-12-7-5-11(6-8-12)16(21)10-24-18(23)14-9-17(22)20-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,22)
InChIKeyOBBBVJWTVAVZGI-UHFFFAOYSA-N
XLogP3.33
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 747118
2-Oxo-2-phenylethyl 2-hydroxyquinoline-4-carboxylate
CID 684408
2-(4-Fluorophenyl)-2-oxoethyl 2-hydroxy-6-methylquinoline-4-carboxylate
CID 902796
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509
2-(4-Chlorophenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 1216563
2-(4-Methylphenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 1216564
2-(4-Bromophenyl)-2-oxoethyl {[2-(4-bromoanilino)-2-oxoethyl]sulfanyl}acetate
CID 1825987
2-(4-Bromophenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 4603519
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 1918024
2-Oxo-2-phenylethyl 4-methyl-3-(propionylamino)benzoate
CID 902715
Phenacyl 3-acetamido-4-methylbenzoate
CID 2067824
1-Oxo-1-phenylpropan-2-yl 2-hydroxyquinoline-4-carboxylate
CID 3158538

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 1100770) is [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is OBBBVJWTVAVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO4/c19-12-7-5-11(6-8-12)16(21)10-24-18(23)14-9-17(22)20-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,22).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 386.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 1100770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).