(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one

C24H32O — CID 163649343

IUPAC(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
SMILESCC(C)(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C24H32O/c1-23(2,3)17-21(22(25)24(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21H,16-17H2,1-6H3/t21-/m1/s1
InChIKeyBHHAFPHBOSWQND-OAQYLSRUSA-N
MW336.52 g/mol
LogP6.56
Rot. Bonds5

About (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one

(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one (PubChem CID 163649343) has the molecular formula C24H32O and a molecular weight of 336.52 g/mol. Its IUPAC name is (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one.

Molecular Properties

Compound Name(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
PubChem CID163649343
Molecular FormulaC24H32O
Molecular Weight336.52 g/mol
Exact Mass336.25
IUPAC Name(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
SMILESCC(C)(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C24H32O/c1-23(2,3)17-21(22(25)24(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21H,16-17H2,1-6H3/t21-/m1/s1
InChIKeyBHHAFPHBOSWQND-OAQYLSRUSA-N
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564
4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
CID 67129612
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one?
The IUPAC name of (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one (CID 163649343) is (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one.
What is the SMILES notation for (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one?
The canonical SMILES for (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one is CC(C)(C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one?
The InChIKey is BHHAFPHBOSWQND-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32O/c1-23(2,3)17-21(22(25)24(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21H,16-17H2,1-6H3/t21-/m1/s1.
What are the key properties of (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one?
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one has a molecular weight of 336.52 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one is sourced from PubChem (CID 163649343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).