ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate

C20H20BrNO2 — CID 171920581

IUPACethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(CC)c2cc(Br)ccc2C1
InChIInChI=1S/C20H20BrNO2/c1-3-22-18-13-16(21)11-10-15(18)12-17(20(23)24-4-2)19(22)14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZUUHXHHRQMEYLM-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.81
Rot. Bonds4

About ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate

ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate (PubChem CID 171920581) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate
PubChem CID171920581
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Nameethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(CC)c2cc(Br)ccc2C1
InChIInChI=1S/C20H20BrNO2/c1-3-22-18-13-16(21)11-10-15(18)12-17(20(23)24-4-2)19(22)14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZUUHXHHRQMEYLM-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate (CID 171920581) is ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(CC)c2cc(Br)ccc2C1.
What is the InChIKey of ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate?
The InChIKey is ZUUHXHHRQMEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-3-22-18-13-16(21)11-10-15(18)12-17(20(23)24-4-2)19(22)14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate?
ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-ethyl-2-phenyl-4H-quinoline-3-carboxylate is sourced from PubChem (CID 171920581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).