ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate

C19H16BrNO3 — CID 167492148

IUPACethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2c(Br)cccc2cc1OCc1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-2-23-19(22)18-16(24-12-13-7-4-3-5-8-13)11-14-9-6-10-15(20)17(14)21-18/h3-11H,2,12H2,1H3
InChIKeyUVNNXWWKYSOAJQ-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.75
Rot. Bonds5

About ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate

ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate (PubChem CID 167492148) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate
PubChem CID167492148
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Nameethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2c(Br)cccc2cc1OCc1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-2-23-19(22)18-16(24-12-13-7-4-3-5-8-13)11-14-9-6-10-15(20)17(14)21-18/h3-11H,2,12H2,1H3
InChIKeyUVNNXWWKYSOAJQ-UHFFFAOYSA-N
XLogP4.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate?
The IUPAC name of ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate (CID 167492148) is ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate is CCOC(=O)c1nc2c(Br)cccc2cc1OCc1ccccc1.
What is the InChIKey of ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate?
The InChIKey is UVNNXWWKYSOAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-23-19(22)18-16(24-12-13-7-4-3-5-8-13)11-14-9-6-10-15(20)17(14)21-18/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate?
ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate has a molecular weight of 386.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-3-phenylmethoxyquinoline-2-carboxylate is sourced from PubChem (CID 167492148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).