3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one

C18H20O3 — CID 150139580

IUPAC3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cc2ccccc2)C(C)=O)ccc1O
InChIInChI=1S/C18H20O3/c1-13(19)16(10-14-6-4-3-5-7-14)11-15-8-9-17(20)18(12-15)21-2/h3-9,12,16,20H,10-11H2,1-2H3
InChIKeyFCZFVKBICRRBFH-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.39
Rot. Bonds6

About 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one

3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one (PubChem CID 150139580) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
PubChem CID150139580
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cc2ccccc2)C(C)=O)ccc1O
InChIInChI=1S/C18H20O3/c1-13(19)16(10-14-6-4-3-5-7-14)11-15-8-9-17(20)18(12-15)21-2/h3-9,12,16,20H,10-11H2,1-2H3
InChIKeyFCZFVKBICRRBFH-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
CID 163102634

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one?
The IUPAC name of 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one (CID 150139580) is 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one.
What is the SMILES notation for 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one?
The canonical SMILES for 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one is COc1cc(CC(Cc2ccccc2)C(C)=O)ccc1O.
What is the InChIKey of 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one?
The InChIKey is FCZFVKBICRRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-13(19)16(10-14-6-4-3-5-7-14)11-15-8-9-17(20)18(12-15)21-2/h3-9,12,16,20H,10-11H2,1-2H3.
What are the key properties of 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one?
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one has a molecular weight of 284.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one is sourced from PubChem (CID 150139580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).