5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one

C25H30N2O4 — CID 70839620

IUPAC5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
SMILESCCCCOc1c(C)c(COc2cc(OCCCC(C)=O)ccn2)nc2ccccc12
InChIInChI=1S/C25H30N2O4/c1-4-5-14-30-25-19(3)23(27-22-11-7-6-10-21(22)25)17-31-24-16-20(12-13-26-24)29-15-8-9-18(2)28/h6-7,10-13,16H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyNLLATWBKUADJRF-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.44
Rot. Bonds12

About 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one

5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one (PubChem CID 70839620) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one.

Molecular Properties

Compound Name5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
PubChem CID70839620
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
SMILESCCCCOc1c(C)c(COc2cc(OCCCC(C)=O)ccn2)nc2ccccc12
InChIInChI=1S/C25H30N2O4/c1-4-5-14-30-25-19(3)23(27-22-11-7-6-10-21(22)25)17-31-24-16-20(12-13-26-24)29-15-8-9-18(2)28/h6-7,10-13,16H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyNLLATWBKUADJRF-UHFFFAOYSA-N
XLogP5.44
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one?
The IUPAC name of 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one (CID 70839620) is 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one.
What is the SMILES notation for 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one?
The canonical SMILES for 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one is CCCCOc1c(C)c(COc2cc(OCCCC(C)=O)ccn2)nc2ccccc12.
What is the InChIKey of 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one?
The InChIKey is NLLATWBKUADJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-5-14-30-25-19(3)23(27-22-11-7-6-10-21(22)25)17-31-24-16-20(12-13-26-24)29-15-8-9-18(2)28/h6-7,10-13,16H,4-5,8-9,14-15,17H2,1-3H3.
What are the key properties of 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one?
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one has a molecular weight of 422.53 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one is sourced from PubChem (CID 70839620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).