2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate

C21H13BrNO3- — CID 4093975

IUPAC2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-c4cccc(Br)c4)o3)cc(C(=O)[O-])c2c1
InChIInChI=1S/C21H14BrNO3/c1-12-5-6-17-15(9-12)16(21(24)25)11-18(23-17)20-8-7-19(26-20)13-3-2-4-14(22)10-13/h2-11H,1H3,(H,24,25)/p-1
InChIKeyCFZBJPZTTARIGP-UHFFFAOYSA-M
MW407.24 g/mol
LogP4.60
Rot. Bonds3

About 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate

2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate (PubChem CID 4093975) has the molecular formula C21H13BrNO3- and a molecular weight of 407.24 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
PubChem CID4093975
Molecular FormulaC21H13BrNO3-
Molecular Weight407.24 g/mol
Exact Mass406.01
IUPAC Name2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(-c4cccc(Br)c4)o3)cc(C(=O)[O-])c2c1
InChIInChI=1S/C21H14BrNO3/c1-12-5-6-17-15(9-12)16(21(24)25)11-18(23-17)20-8-7-19(26-20)13-3-2-4-14(22)10-13/h2-11H,1H3,(H,24,25)/p-1
InChIKeyCFZBJPZTTARIGP-UHFFFAOYSA-M
XLogP4.60
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
CID 2147629
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
2-[5-(4-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 714202
2-(3-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4744706
2-[5-(4-methoxyphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 51368379
[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2220574
6-bromo-2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 4747845
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
potassium 2-(5-bromothiophen-2-yl)-6-methylquinoline-4-carboxylate
CID 23688649
potassium 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 23688647
6-bromo-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
CID 46779262
6-fluoro-2-[5-(2-fluorophenyl)furan-2-yl]quinoline-4-carboxylate
CID 7172625

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate?
The IUPAC name of 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate (CID 4093975) is 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(-c4cccc(Br)c4)o3)cc(C(=O)[O-])c2c1.
What is the InChIKey of 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate?
The InChIKey is CFZBJPZTTARIGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14BrNO3/c1-12-5-6-17-15(9-12)16(21(24)25)11-18(23-17)20-8-7-19(26-20)13-3-2-4-14(22)10-13/h2-11H,1H3,(H,24,25)/p-1.
What are the key properties of 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate?
2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate has a molecular weight of 407.24 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 4093975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).