(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone

C29H33NO — CID 2307898

IUPAC(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C29H33NO/c1-27(2,3)22-18-16-21(17-19-22)26(31)30-25-15-11-10-14-24(25)29(6,20-28(30,4)5)23-12-8-7-9-13-23/h7-19H,20H2,1-6H3/t29-/m1/s1
InChIKeyGAMWTXDYUIIURJ-GDLZYMKVSA-N
MW411.59 g/mol
LogP7.12
Rot. Bonds2

About (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone

(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone (PubChem CID 2307898) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
PubChem CID2307898
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C29H33NO/c1-27(2,3)22-18-16-21(17-19-22)26(31)30-25-15-11-10-14-24(25)29(6,20-28(30,4)5)23-12-8-7-9-13-23/h7-19H,20H2,1-6H3/t29-/m1/s1
InChIKeyGAMWTXDYUIIURJ-GDLZYMKVSA-N
XLogP7.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone (CID 2307898) is (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone?
The InChIKey is GAMWTXDYUIIURJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33NO/c1-27(2,3)22-18-16-21(17-19-22)26(31)30-25-15-11-10-14-24(25)29(6,20-28(30,4)5)23-12-8-7-9-13-23/h7-19H,20H2,1-6H3/t29-/m1/s1.
What are the key properties of (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone?
(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone has a molecular weight of 411.59 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone is sourced from PubChem (CID 2307898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).