2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate

C25H22NO4- — CID 7139855

IUPAC2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate
SMILESCCCCOc1ccc2ccccc2c1-c1cc(C(=O)[O-])c2cccc(OC)c2n1
InChIInChI=1S/C25H23NO4/c1-3-4-14-30-21-13-12-16-8-5-6-9-17(16)23(21)20-15-19(25(27)28)18-10-7-11-22(29-2)24(18)26-20/h5-13,15H,3-4,14H2,1-2H3,(H,27,28)/p-1
InChIKeyGABWVJUHGWPAAF-UHFFFAOYSA-M
MW400.45 g/mol
LogP4.61
Rot. Bonds7

About 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate

2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate (PubChem CID 7139855) has the molecular formula C25H22NO4- and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate
PubChem CID7139855
Molecular FormulaC25H22NO4-
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate
SMILESCCCCOc1ccc2ccccc2c1-c1cc(C(=O)[O-])c2cccc(OC)c2n1
InChIInChI=1S/C25H23NO4/c1-3-4-14-30-21-13-12-16-8-5-6-9-17(16)23(21)20-15-19(25(27)28)18-10-7-11-22(29-2)24(18)26-20/h5-13,15H,3-4,14H2,1-2H3,(H,27,28)/p-1
InChIKeyGABWVJUHGWPAAF-UHFFFAOYSA-M
XLogP4.61
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxynaphthalen-1-yl)-8-methylquinoline-4-carboxylate
CID 7139665
2-(2,6-dichlorophenyl)-8-methoxyquinoline-4-carboxylate
CID 7139771
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
CID 7139869
2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139746
8-methoxy-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
CID 7139834
2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971613
2-(3-methoxy-4-pentoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139672
zinc bis(2-butoxybenzoate)
CID 67242742
2-(3-bromo-5-methoxy-4-propoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139876
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
2-(2-methoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139738
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate?
The IUPAC name of 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate (CID 7139855) is 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate.
What is the SMILES notation for 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate?
The canonical SMILES for 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate is CCCCOc1ccc2ccccc2c1-c1cc(C(=O)[O-])c2cccc(OC)c2n1.
What is the InChIKey of 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate?
The InChIKey is GABWVJUHGWPAAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23NO4/c1-3-4-14-30-21-13-12-16-8-5-6-9-17(16)23(21)20-15-19(25(27)28)18-10-7-11-22(29-2)24(18)26-20/h5-13,15H,3-4,14H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate?
2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxynaphthalen-1-yl)-8-methoxyquinoline-4-carboxylate is sourced from PubChem (CID 7139855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).