2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate

C23H23BrNO5- — CID 7139869

IUPAC2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
SMILESCCCCCOc1c(Br)cc(-c2cc(C(=O)[O-])c3cccc(OC)c3n2)cc1OC
InChIInChI=1S/C23H24BrNO5/c1-4-5-6-10-30-22-17(24)11-14(12-20(22)29-3)18-13-16(23(26)27)15-8-7-9-19(28-2)21(15)25-18/h7-9,11-13H,4-6,10H2,1-3H3,(H,26,27)/p-1
InChIKeyGBKUHNSIQAWTCQ-UHFFFAOYSA-M
MW473.34 g/mol
LogP4.61
Rot. Bonds9

About 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate

2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate (PubChem CID 7139869) has the molecular formula C23H23BrNO5- and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
PubChem CID7139869
Molecular FormulaC23H23BrNO5-
Molecular Weight473.34 g/mol
Exact Mass472.08
IUPAC Name2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
SMILESCCCCCOc1c(Br)cc(-c2cc(C(=O)[O-])c3cccc(OC)c3n2)cc1OC
InChIInChI=1S/C23H24BrNO5/c1-4-5-6-10-30-22-17(24)11-14(12-20(22)29-3)18-13-16(23(26)27)15-8-7-9-19(28-2)21(15)25-18/h7-9,11-13H,4-6,10H2,1-3H3,(H,26,27)/p-1
InChIKeyGBKUHNSIQAWTCQ-UHFFFAOYSA-M
XLogP4.61
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139876
2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate
CID 7139855
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745237
2-(3-methoxy-4-pentoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139672
2-(2,6-dichlorophenyl)-8-methoxyquinoline-4-carboxylate
CID 7139771
8-methoxy-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
CID 7139834
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745239
8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
CID 7139668
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
2-(2-methoxynaphthalen-1-yl)-8-methylquinoline-4-carboxylate
CID 7139665

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate?
The IUPAC name of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate (CID 7139869) is 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate is CCCCCOc1c(Br)cc(-c2cc(C(=O)[O-])c3cccc(OC)c3n2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate?
The InChIKey is GBKUHNSIQAWTCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24BrNO5/c1-4-5-6-10-30-22-17(24)11-14(12-20(22)29-3)18-13-16(23(26)27)15-8-7-9-19(28-2)21(15)25-18/h7-9,11-13H,4-6,10H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate?
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate has a molecular weight of 473.34 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate is sourced from PubChem (CID 7139869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).