6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid

C21H18BrNO5 — CID 16777739

IUPAC6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C21H18BrNO5/c1-26-18-11-20(28-3)19(27-2)8-12(18)4-6-14-10-16(21(24)25)15-9-13(22)5-7-17(15)23-14/h4-11H,1-3H3,(H,24,25)/b6-4+
InChIKeyBOUCKUFUONMIDA-GQCTYLIASA-N
MW444.28 g/mol
LogP4.89
Rot. Bonds6

About 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid

6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 16777739) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid
PubChem CID16777739
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C21H18BrNO5/c1-26-18-11-20(28-3)19(27-2)8-12(18)4-6-14-10-16(21(24)25)15-9-13(22)5-7-17(15)23-14/h4-11H,1-3H3,(H,24,25)/b6-4+
InChIKeyBOUCKUFUONMIDA-GQCTYLIASA-N
XLogP4.89
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-[(E)-2-(2-methylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16772352
6-bromo-2-[2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 57361735
6-bromo-2-(2-cyclohexylethenyl)quinoline-4-carboxylic acid
CID 57372302
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-6-methylquinoline-4-carboxylic acid
CID 34046386
2-[(E)-2-(4-bromo-2-methoxyphenyl)ethenyl]-4,6-dichloroquinoline
CID 146001018
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 135593934
2-[(E)-2-(5-bromo-2-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971530
6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 6211924
6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide
CID 166360591

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid (CID 16777739) is 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid is COc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The InChIKey is BOUCKUFUONMIDA-GQCTYLIASA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-26-18-11-20(28-3)19(27-2)8-12(18)4-6-14-10-16(21(24)25)15-9-13(22)5-7-17(15)23-14/h4-11H,1-3H3,(H,24,25)/b6-4+.
What are the key properties of 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 444.28 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 16777739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).