(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one

C20H24O4 — CID 10860440

IUPAC(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
SMILESCOc1ccc(COC[C@H](C)C(=O)COCc2ccccc2)cc1
InChIInChI=1S/C20H24O4/c1-16(12-23-14-18-8-10-19(22-2)11-9-18)20(21)15-24-13-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/t16-/m0/s1
InChIKeyNWRBTQRHANITBJ-INIZCTEOSA-N
MW328.41 g/mol
LogP3.63
Rot. Bonds10

About (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one

(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one (PubChem CID 10860440) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
PubChem CID10860440
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
SMILESCOc1ccc(COC[C@H](C)C(=O)COCc2ccccc2)cc1
InChIInChI=1S/C20H24O4/c1-16(12-23-14-18-8-10-19(22-2)11-9-18)20(21)15-24-13-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/t16-/m0/s1
InChIKeyNWRBTQRHANITBJ-INIZCTEOSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
(2R,4R,5R)-5,8-dihydroxy-1-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctan-3-one
CID 101074120
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R)-3-[(4-methoxyphenyl)methoxy]-2-phenylpropan-1-ol
CID 101173435
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one (CID 10860440) is (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one is COc1ccc(COC[C@H](C)C(=O)COCc2ccccc2)cc1.
What is the InChIKey of (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one?
The InChIKey is NWRBTQRHANITBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24O4/c1-16(12-23-14-18-8-10-19(22-2)11-9-18)20(21)15-24-13-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one?
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one has a molecular weight of 328.41 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one is sourced from PubChem (CID 10860440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).