3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione

C19H20O3 — CID 132516605

IUPAC3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
SMILESCOc1cccc(C(c2ccccc2)C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C19H20O3/c1-13(20)18(14(2)21)19(15-8-5-4-6-9-15)16-10-7-11-17(12-16)22-3/h4-12,18-19H,1-3H3
InChIKeyMABIKACMBBOTCY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.62
Rot. Bonds6

About 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione

3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione (PubChem CID 132516605) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
PubChem CID132516605
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
SMILESCOc1cccc(C(c2ccccc2)C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C19H20O3/c1-13(20)18(14(2)21)19(15-8-5-4-6-9-15)16-10-7-11-17(12-16)22-3/h4-12,18-19H,1-3H3
InChIKeyMABIKACMBBOTCY-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.62
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

N-[2,2-bis(3-methoxyphenyl)-1-phenylethyl]acetamide
CID 11349353
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
ethane;3-(3-methoxyphenyl)-3-phenylpropan-1-ol
CID 91197048
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
2-chloro-2-(3-methoxyphenyl)acetyl chloride
CID 14169390
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione?
The IUPAC name of 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione (CID 132516605) is 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione is COc1cccc(C(c2ccccc2)C(C(C)=O)C(C)=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione?
The InChIKey is MABIKACMBBOTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-13(20)18(14(2)21)19(15-8-5-4-6-9-15)16-10-7-11-17(12-16)22-3/h4-12,18-19H,1-3H3.
What are the key properties of 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione?
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione has a molecular weight of 296.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione is sourced from PubChem (CID 132516605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).