ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate

C19H16BrNO3 — CID 94674272

IUPACethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO3/c1-2-24-19(23)16-12-21(11-13-6-4-3-5-7-13)17-9-8-14(20)10-15(17)18(16)22/h3-10,12H,2,11H2,1H3
InChIKeyMBLDIQVRHSQGQK-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.99
Rot. Bonds4

About ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate

ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate (PubChem CID 94674272) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate
PubChem CID94674272
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Nameethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO3/c1-2-24-19(23)16-12-21(11-13-6-4-3-5-7-13)17-9-8-14(20)10-15(17)18(16)22/h3-10,12H,2,11H2,1H3
InChIKeyMBLDIQVRHSQGQK-UHFFFAOYSA-N
XLogP3.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate (CID 94674272) is ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate?
The InChIKey is MBLDIQVRHSQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-24-19(23)16-12-21(11-13-6-4-3-5-7-13)17-9-8-14(20)10-15(17)18(16)22/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate?
ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 94674272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).