2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid

C19H14BrNO4 — CID 135593934

IUPAC2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(Br)c1O
InChIInChI=1S/C19H14BrNO4/c1-25-17-9-11(8-15(20)18(17)22)6-7-12-10-14(19(23)24)13-4-2-3-5-16(13)21-12/h2-10,22H,1H3,(H,23,24)/b7-6+
InChIKeyNPCKEGBGSRHGLA-VOTSOKGWSA-N
MW400.23 g/mol
LogP4.58
Rot. Bonds4

About 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 135593934) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
PubChem CID135593934
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(Br)c1O
InChIInChI=1S/C19H14BrNO4/c1-25-17-9-11(8-15(20)18(17)22)6-7-12-10-14(19(23)24)13-4-2-3-5-16(13)21-12/h2-10,22H,1H3,(H,23,24)/b7-6+
InChIKeyNPCKEGBGSRHGLA-VOTSOKGWSA-N
XLogP4.58
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135676942
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 7720796
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 6211924
2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971613
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
4-[(E)-2-(4-carboxyquinolin-2-yl)ethenyl]-2-chloro-6-hydroxyphenolate
CID 135749986
2-[2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
CID 136612305
2-[(E)-2-thiophen-3-ylethenyl]quinoline-4-carboxylic acid
CID 6299494
2-[2-[4-(N-phenylanilino)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3875764
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid (CID 135593934) is 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid is COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(Br)c1O.
What is the InChIKey of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
The InChIKey is NPCKEGBGSRHGLA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-25-17-9-11(8-15(20)18(17)22)6-7-12-10-14(19(23)24)13-4-2-3-5-16(13)21-12/h2-10,22H,1H3,(H,23,24)/b7-6+.
What are the key properties of 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 400.23 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 135593934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).