[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

C23H23BrN2O3 — CID 23770399

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2Br)c1CC
InChIInChI=1S/C23H23BrN2O3/c1-3-9-18-15(4-2)22(16-10-5-7-12-19(16)25-18)23(28)29-14-21(27)26-20-13-8-6-11-17(20)24/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27)
InChIKeyFYTDHJCZQDPQEZ-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.31
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (PubChem CID 23770399) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
PubChem CID23770399
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2Br)c1CC
InChIInChI=1S/C23H23BrN2O3/c1-3-9-18-15(4-2)22(16-10-5-7-12-19(16)25-18)23(28)29-14-21(27)26-20-13-8-6-11-17(20)24/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27)
InChIKeyFYTDHJCZQDPQEZ-UHFFFAOYSA-N
XLogP5.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (CID 23770399) is [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2Br)c1CC.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The InChIKey is FYTDHJCZQDPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-3-9-18-15(4-2)22(16-10-5-7-12-19(16)25-18)23(28)29-14-21(27)26-20-13-8-6-11-17(20)24/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is sourced from PubChem (CID 23770399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).