3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione

C19H20O3 — CID 10017465

IUPAC3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(C)=O
InChIInChI=1S/C19H20O3/c1-14(20)19(15(2)21)12-16-8-10-18(11-9-16)22-13-17-6-4-3-5-7-17/h3-11,19H,12-13H2,1-2H3
InChIKeyJAKFLYPJCIBLIB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.60
Rot. Bonds7

About 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione

3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione (PubChem CID 10017465) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
PubChem CID10017465
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(C)=O
InChIInChI=1S/C19H20O3/c1-14(20)19(15(2)21)12-16-8-10-18(11-9-16)22-13-17-6-4-3-5-7-17/h3-11,19H,12-13H2,1-2H3
InChIKeyJAKFLYPJCIBLIB-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione (CID 10017465) is 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione is CC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(C)=O.
What is the InChIKey of 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione?
The InChIKey is JAKFLYPJCIBLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-14(20)19(15(2)21)12-16-8-10-18(11-9-16)22-13-17-6-4-3-5-7-17/h3-11,19H,12-13H2,1-2H3.
What are the key properties of 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione?
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione has a molecular weight of 296.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 10017465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).