(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate

C19H25NO3 — CID 70884276

IUPAC(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate
SMILESCCCCOc1c(C(C)C)c(COC(C)=O)nc2ccccc12
InChIInChI=1S/C19H25NO3/c1-5-6-11-22-19-15-9-7-8-10-16(15)20-17(12-23-14(4)21)18(19)13(2)3/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyHSHXZGBQNWIBMJ-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.60
Rot. Bonds7

About (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate

(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate (PubChem CID 70884276) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate
PubChem CID70884276
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate
SMILESCCCCOc1c(C(C)C)c(COC(C)=O)nc2ccccc12
InChIInChI=1S/C19H25NO3/c1-5-6-11-22-19-15-9-7-8-10-16(15)20-17(12-23-14(4)21)18(19)13(2)3/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyHSHXZGBQNWIBMJ-UHFFFAOYSA-N
XLogP4.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
CID 70884284
(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227
2-(chloromethyl)-4-phenylmethoxy-3-propan-2-ylquinoline
CID 59527542
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
CID 178024760
4-butoxyquinoline-3-carboxylic acid
CID 61339357
benzyl acetate;butyl acetate
CID 158391193
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 70839537
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-1-piperidin-1-ylethanone
CID 70839407
4-pentoxyquinoline-3-carboxylic acid
CID 61339358
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate?
The IUPAC name of (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate (CID 70884276) is (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate.
What is the SMILES notation for (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate?
The canonical SMILES for (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate is CCCCOc1c(C(C)C)c(COC(C)=O)nc2ccccc12.
What is the InChIKey of (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate?
The InChIKey is HSHXZGBQNWIBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-6-11-22-19-15-9-7-8-10-16(15)20-17(12-23-14(4)21)18(19)13(2)3/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate?
(4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate has a molecular weight of 315.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-propan-2-ylquinolin-2-yl)methyl acetate is sourced from PubChem (CID 70884276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).