2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one

C23H27NO4 — CID 57401476

IUPAC2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
SMILESCOC(C)(C)CCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C23H27NO4/c1-16-21(24-20-11-6-5-10-19(20)22(16)25)15-28-18-9-7-8-17(14-18)27-13-12-23(2,3)26-4/h5-11,14H,12-13,15H2,1-4H3,(H,24,25)
InChIKeyXNAMKPFNISMWSM-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.61
Rot. Bonds8

About 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one

2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one (PubChem CID 57401476) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
PubChem CID57401476
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
SMILESCOC(C)(C)CCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIInChI=1S/C23H27NO4/c1-16-21(24-20-11-6-5-10-19(20)22(16)25)15-28-18-9-7-8-17(14-18)27-13-12-23(2,3)26-4/h5-11,14H,12-13,15H2,1-4H3,(H,24,25)
InChIKeyXNAMKPFNISMWSM-UHFFFAOYSA-N
XLogP4.61
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one (CID 57401476) is 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one is COC(C)(C)CCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1.
What is the InChIKey of 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is XNAMKPFNISMWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-21(24-20-11-6-5-10-19(20)22(16)25)15-28-18-9-7-8-17(14-18)27-13-12-23(2,3)26-4/h5-11,14H,12-13,15H2,1-4H3,(H,24,25).
What are the key properties of 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one?
2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 381.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 57401476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).