ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate

C18H14BrNO3 — CID 155209411

IUPACethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)cc(=O)c2c1
InChIInChI=1S/C18H14BrNO3/c1-2-23-18(22)12-5-8-15-14(9-12)17(21)10-16(20-15)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21)
InChIKeyVNGCMPVXAHAIDZ-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.13
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate

ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 155209411) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate
PubChem CID155209411
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Nameethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)cc(=O)c2c1
InChIInChI=1S/C18H14BrNO3/c1-2-23-18(22)12-5-8-15-14(9-12)17(21)10-16(20-15)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21)
InChIKeyVNGCMPVXAHAIDZ-UHFFFAOYSA-N
XLogP4.13
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
CID 232605
2-Bromobenzyl 4-(acetylamino)benzoate
CID 2233747
ethyl 9-oxo-6,7,8,10-tetrahydro-5H-acridine-2-carboxylate
CID 23931097
Ethyl 4-hydroxy-2-methyl-3-(3-oxobutyl)-6-quinolinecarboxylate
CID 868130
GNF-Pf-4475
CID 2728441
Methyl 4-oxo-2-phenyl-1,4-dihydroquinoline-6-carboxylate
CID 13421594
propan-2-yl 4-oxo-2-phenyl-1H-quinoline-6-carboxylate
CID 13421597
ethyl 2-(3-fluorophenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209389
ethyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-6-carboxylate
CID 155209401
6-(ethoxymethyl)-2-phenyl-1H-quinolin-4-one
CID 155209406
Ethyl 3-acetyl-4-oxo-1,4-dihydroquinoline-6-carboxylate
CID 3245723
4-Oxo-2-phenyl-1,4-dihydroquinoline-6-carboxylic acid
CID 13421595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate (CID 155209411) is ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)cc(=O)c2c1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is VNGCMPVXAHAIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-2-23-18(22)12-5-8-15-14(9-12)17(21)10-16(20-15)11-3-6-13(19)7-4-11/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate?
ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 155209411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).