2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one

C24H31NO — CID 3437115

IUPAC2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one
SMILESCCC(CC)C(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H31NO/c1-6-18(7-2)22(26)25-21-16-12-11-15-20(21)24(5,17-23(25,3)4)19-13-9-8-10-14-19/h8-16,18H,6-7,17H2,1-5H3
InChIKeyVYBFFTOERBODNM-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.94
Rot. Bonds4

About 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one

2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one (PubChem CID 3437115) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one
PubChem CID3437115
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one
SMILESCCC(CC)C(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C24H31NO/c1-6-18(7-2)22(26)25-21-16-12-11-15-20(21)24(5,17-23(25,3)4)19-13-9-8-10-14-19/h8-16,18H,6-7,17H2,1-5H3
InChIKeyVYBFFTOERBODNM-UHFFFAOYSA-N
XLogP5.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one?
The IUPAC name of 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one (CID 3437115) is 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one is CCC(CC)C(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one?
The InChIKey is VYBFFTOERBODNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-6-18(7-2)22(26)25-21-16-12-11-15-20(21)24(5,17-23(25,3)4)19-13-9-8-10-14-19/h8-16,18H,6-7,17H2,1-5H3.
What are the key properties of 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one?
2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one has a molecular weight of 349.52 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)butan-1-one is sourced from PubChem (CID 3437115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).