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

C29H33NO2 — CID 118731799

IUPAC2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H33NO2/c1-5-6-12-24(31)26-19(2)30-23-17-29(3,4)18-25(32)28(23)27(26)22-15-13-21(14-16-22)20-10-8-7-9-11-20/h7-11,13-16,27,30H,5-6,12,17-18H2,1-4H3
InChIKeyRUAUHOFLCJWQDB-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.72
Rot. Bonds6

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

2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 118731799) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID118731799
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H33NO2/c1-5-6-12-24(31)26-19(2)30-23-17-29(3,4)18-25(32)28(23)27(26)22-15-13-21(14-16-22)20-10-8-7-9-11-20/h7-11,13-16,27,30H,5-6,12,17-18H2,1-4H3
InChIKeyRUAUHOFLCJWQDB-UHFFFAOYSA-N
XLogP6.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 118731799) is 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one is CCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is RUAUHOFLCJWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-5-6-12-24(31)26-19(2)30-23-17-29(3,4)18-25(32)28(23)27(26)22-15-13-21(14-16-22)20-10-8-7-9-11-20/h7-11,13-16,27,30H,5-6,12,17-18H2,1-4H3.
What are the key properties of 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one?
2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 427.59 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 118731799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).