2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one

C20H29NO3 — CID 59527187

IUPAC2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COCCCCOCC(C)(C)C)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H29NO3/c1-15-18(21-17-10-6-5-9-16(17)19(15)22)13-23-11-7-8-12-24-14-20(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22)
InChIKeyCCBBHHCBTWSPLS-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.20
Rot. Bonds8

About 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one

2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one (PubChem CID 59527187) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one
PubChem CID59527187
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COCCCCOCC(C)(C)C)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H29NO3/c1-15-18(21-17-10-6-5-9-16(17)19(15)22)13-23-11-7-8-12-24-14-20(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22)
InChIKeyCCBBHHCBTWSPLS-UHFFFAOYSA-N
XLogP4.20
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.20
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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Related Compounds

3-methyl-2-(4-phenylmethoxybutyl)-1H-quinolin-4-one
CID 59527358
2-[[3-(3-hydroxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
CID 25254019
2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one
CID 143781963
3-methyl-2-[[4-[2-(oxan-4-yl)ethyl]phenoxy]methyl]-1H-quinolin-4-one
CID 59527248
2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one
CID 59526954
2-[[3-[2-(1-hydroxycyclopropyl)ethoxy]phenoxy]methyl]-3-methyl-1H-quinolin-4-one
CID 59527602
(3-methyl-4-oxo-1H-quinolin-2-yl)methyl morpholine-4-carboxylate
CID 59527158
3-methyl-2-[[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenoxy]methyl]-1H-quinolin-4-one
CID 59527252
2-benzyl-3-butyl-1H-quinolin-4-one
CID 131850780
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
CID 58625502
2-benzyl-3-ethyl-1H-quinolin-4-one
CID 131850781
3-methyl-2-[(4-oxo-2-phenylchromen-7-yl)oxymethyl]-1H-quinolin-4-one
CID 59527462

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one (CID 59527187) is 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one is Cc1c(COCCCCOCC(C)(C)C)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is CCBBHHCBTWSPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-15-18(21-17-10-6-5-9-16(17)19(15)22)13-23-11-7-8-12-24-14-20(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one?
2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 331.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)butoxymethyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 59527187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).