(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one

C24H24O3 — CID 46185770

IUPAC(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C24H24O3/c1-19(25)24(27-18-22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)26-17-21-8-4-2-5-9-21/h2-15,24H,16-18H2,1H3/t24-/m0/s1
InChIKeyLUPKJAHXFOCCAN-DEOSSOPVSA-N
MW360.45 g/mol
LogP4.98
Rot. Bonds9

About (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one

(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one (PubChem CID 46185770) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
PubChem CID46185770
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C24H24O3/c1-19(25)24(27-18-22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)26-17-21-8-4-2-5-9-21/h2-15,24H,16-18H2,1H3/t24-/m0/s1
InChIKeyLUPKJAHXFOCCAN-DEOSSOPVSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2S)-2-ethoxy-N-hydroxy-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 90468820
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(2S)-1-phenyl-2-phenylmethoxypentan-3-one
CID 11807696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one?
The IUPAC name of (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one (CID 46185770) is (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one?
The canonical SMILES for (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one is CC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one?
The InChIKey is LUPKJAHXFOCCAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24O3/c1-19(25)24(27-18-22-10-6-3-7-11-22)16-20-12-14-23(15-13-20)26-17-21-8-4-2-5-9-21/h2-15,24H,16-18H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one?
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one has a molecular weight of 360.45 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one is sourced from PubChem (CID 46185770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).