2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid

C21H20BrNO5 — CID 7139876

IUPAC2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
SMILESCCCOc1c(Br)cc(-c2cc(C(=O)O)c3cccc(OC)c3n2)cc1OC
InChIInChI=1S/C21H20BrNO5/c1-4-8-28-20-15(22)9-12(10-18(20)27-3)16-11-14(21(24)25)13-6-5-7-17(26-2)19(13)23-16/h5-7,9-11H,4,8H2,1-3H3,(H,24,25)
InChIKeyMWCSPTXMBXURLS-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.17
Rot. Bonds7

About 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid

2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid (PubChem CID 7139876) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
PubChem CID7139876
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
SMILESCCCOc1c(Br)cc(-c2cc(C(=O)O)c3cccc(OC)c3n2)cc1OC
InChIInChI=1S/C21H20BrNO5/c1-4-8-28-20-15(22)9-12(10-18(20)27-3)16-11-14(21(24)25)13-6-5-7-17(26-2)19(13)23-16/h5-7,9-11H,4,8H2,1-3H3,(H,24,25)
InChIKeyMWCSPTXMBXURLS-UHFFFAOYSA-N
XLogP5.17
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
CID 7139869
8-methoxy-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
CID 7139834
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
2-(3-methoxy-4-pentoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139672
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
8-methoxy-2-pentan-3-ylquinoline-4-carboxylic acid
CID 5079636
8-bromo-2-(4-ethylphenyl)quinoline-4-carboxylic acid
CID 4261180
methyl 4-methoxy-8-propoxyquinoline-2-carboxylate
CID 102941864
2-(3,4-diethoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139654
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-methylquinoline-4-carboxylic acid
CID 7139641

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid (CID 7139876) is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid is CCCOc1c(Br)cc(-c2cc(C(=O)O)c3cccc(OC)c3n2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid?
The InChIKey is MWCSPTXMBXURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-4-8-28-20-15(22)9-12(10-18(20)27-3)16-11-14(21(24)25)13-6-5-7-17(26-2)19(13)23-16/h5-7,9-11H,4,8H2,1-3H3,(H,24,25).
What are the key properties of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid?
2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid has a molecular weight of 446.30 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid is sourced from PubChem (CID 7139876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).