3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one

C18H20O3 — CID 13378871

IUPAC3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C18H20O3/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-21-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3
InChIKeyNFQCNGPSXYFQLY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.08
Rot. Bonds7

About 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one

3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one (PubChem CID 13378871) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
PubChem CID13378871
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C18H20O3/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-21-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3
InChIKeyNFQCNGPSXYFQLY-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
benzyl N-[(2S,3S)-2-hydroxy-3-methyl-4-oxo-4-phenylbutyl]carbamate
CID 101184256
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one?
The IUPAC name of 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one (CID 13378871) is 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one is CC(C(=O)c1ccccc1)C(O)COCc1ccccc1.
What is the InChIKey of 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one?
The InChIKey is NFQCNGPSXYFQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-14(18(20)16-10-6-3-7-11-16)17(19)13-21-12-15-8-4-2-5-9-15/h2-11,14,17,19H,12-13H2,1H3.
What are the key properties of 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one?
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one has a molecular weight of 284.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 13378871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).