(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one

C21H22N2O — CID 129208407

IUPAC(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)[C@@H](C)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-15-3-7-18(8-4-15)19-9-5-17(6-10-19)12-21(24)16(2)11-20-13-22-14-23-20/h3-10,13-14,16H,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyZOLWGHLOXSFTDG-INIZCTEOSA-N
MW318.42 g/mol
LogP4.38
Rot. Bonds6

About (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one

(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one (PubChem CID 129208407) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
PubChem CID129208407
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)[C@@H](C)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-15-3-7-18(8-4-15)19-9-5-17(6-10-19)12-21(24)16(2)11-20-13-22-14-23-20/h3-10,13-14,16H,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyZOLWGHLOXSFTDG-INIZCTEOSA-N
XLogP4.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
CID 46207111
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 129207964
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
CID 90666277
CID 59432002
CID 59432002
3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
CID 90739288

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one (CID 129208407) is (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one is Cc1ccc(-c2ccc(CC(=O)[C@@H](C)Cc3cnc[nH]3)cc2)cc1.
What is the InChIKey of (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The InChIKey is ZOLWGHLOXSFTDG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-3-7-18(8-4-15)19-9-5-17(6-10-19)12-21(24)16(2)11-20-13-22-14-23-20/h3-10,13-14,16H,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one?
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one has a molecular weight of 318.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one is sourced from PubChem (CID 129208407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).