2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid

C25H23NO3 — CID 7139746

IUPAC2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc2ccccc2c1-c1cc(C(=O)O)c2cc(C)ccc2n1
InChIInChI=1S/C25H23NO3/c1-3-4-13-29-23-12-10-17-7-5-6-8-18(17)24(23)22-15-20(25(27)28)19-14-16(2)9-11-21(19)26-22/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyMAMYDUGOTMETSR-UHFFFAOYSA-N
MW385.46 g/mol
LogP6.24
Rot. Bonds6

About 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid

2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid (PubChem CID 7139746) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
PubChem CID7139746
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc2ccccc2c1-c1cc(C(=O)O)c2cc(C)ccc2n1
InChIInChI=1S/C25H23NO3/c1-3-4-13-29-23-12-10-17-7-5-6-8-18(17)24(23)22-15-20(25(27)28)19-14-16(2)9-11-21(19)26-22/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyMAMYDUGOTMETSR-UHFFFAOYSA-N
XLogP6.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid (CID 7139746) is 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid is CCCCOc1ccc2ccccc2c1-c1cc(C(=O)O)c2cc(C)ccc2n1.
What is the InChIKey of 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid?
The InChIKey is MAMYDUGOTMETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-3-4-13-29-23-12-10-17-7-5-6-8-18(17)24(23)22-15-20(25(27)28)19-14-16(2)9-11-21(19)26-22/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid?
2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 7139746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).