ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate

C19H16BrNO3 — CID 118578538

IUPACethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO3/c1-2-24-19(23)15-11-21-17-9-13(8-12-6-4-3-5-7-12)16(20)10-14(17)18(15)22/h3-7,9-11H,2,8H2,1H3,(H,21,22)
InChIKeyAMFWVFBUFZVNOO-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.06
Rot. Bonds4

About ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 118578538) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate
PubChem CID118578538
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Nameethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO3/c1-2-24-19(23)15-11-21-17-9-13(8-12-6-4-3-5-7-12)16(20)10-14(17)18(15)22/h3-7,9-11H,2,8H2,1H3,(H,21,22)
InChIKeyAMFWVFBUFZVNOO-UHFFFAOYSA-N
XLogP4.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate (CID 118578538) is ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Cc3ccccc3)c(Br)cc2c1=O.
What is the InChIKey of ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is AMFWVFBUFZVNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-24-19(23)15-11-21-17-9-13(8-12-6-4-3-5-7-12)16(20)10-14(17)18(15)22/h3-7,9-11H,2,8H2,1H3,(H,21,22).
What are the key properties of ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 118578538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).