3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one

C28H31NO2 — CID 118731798

IUPAC3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-5-9-23(30)25-18(2)29-22-16-28(3,4)17-24(31)27(22)26(25)21-14-12-20(13-15-21)19-10-7-6-8-11-19/h6-8,10-15,26,29H,5,9,16-17H2,1-4H3
InChIKeyVBRMCRAECYNZCE-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.33
Rot. Bonds5

About 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one

3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 118731798) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID118731798
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-5-9-23(30)25-18(2)29-22-16-28(3,4)17-24(31)27(22)26(25)21-14-12-20(13-15-21)19-10-7-6-8-11-19/h6-8,10-15,26,29H,5,9,16-17H2,1-4H3
InChIKeyVBRMCRAECYNZCE-UHFFFAOYSA-N
XLogP6.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 118731798) is 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one is CCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is VBRMCRAECYNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-5-9-23(30)25-18(2)29-22-16-28(3,4)17-24(31)27(22)26(25)21-14-12-20(13-15-21)19-10-7-6-8-11-19/h6-8,10-15,26,29H,5,9,16-17H2,1-4H3.
What are the key properties of 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 413.56 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 118731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).