(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate

C24H33NO2 — CID 54268259

IUPAC(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
SMILESCCCCCCC=CCc1nc2ccccc2c(OC(=O)CCC)c1CC
InChIInChI=1S/C24H33NO2/c1-4-7-8-9-10-11-12-17-21-19(6-3)24(27-23(26)15-5-2)20-16-13-14-18-22(20)25-21/h11-14,16,18H,4-10,15,17H2,1-3H3
InChIKeyRIHIEJULQCWCND-UHFFFAOYSA-N
MW367.53 g/mol
LogP6.57
Rot. Bonds11

About (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate

(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate (PubChem CID 54268259) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate.

Molecular Properties

Compound Name(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
PubChem CID54268259
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
SMILESCCCCCCC=CCc1nc2ccccc2c(OC(=O)CCC)c1CC
InChIInChI=1S/C24H33NO2/c1-4-7-8-9-10-11-12-17-21-19(6-3)24(27-23(26)15-5-2)20-16-13-14-18-22(20)25-21/h11-14,16,18H,4-10,15,17H2,1-3H3
InChIKeyRIHIEJULQCWCND-UHFFFAOYSA-N
XLogP6.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
CID 15007050
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
CID 139629478
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
phenyl heptadec-3-enoate
CID 54292851
acridin-9-yl propanoate
CID 174709653
(E)-N-benzylhexadec-4-enamide
CID 175178729
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(6-phenylbenzo[a]phenazin-5-yl) butanoate
CID 3843083

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate?
The IUPAC name of (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate (CID 54268259) is (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate.
What is the SMILES notation for (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate?
The canonical SMILES for (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate is CCCCCCC=CCc1nc2ccccc2c(OC(=O)CCC)c1CC.
What is the InChIKey of (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate?
The InChIKey is RIHIEJULQCWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-4-7-8-9-10-11-12-17-21-19(6-3)24(27-23(26)15-5-2)20-16-13-14-18-22(20)25-21/h11-14,16,18H,4-10,15,17H2,1-3H3.
What are the key properties of (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate?
(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate has a molecular weight of 367.53 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-non-2-enylquinolin-4-yl) butanoate is sourced from PubChem (CID 54268259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).