[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate

C18H16O4 — CID 71400570

IUPAC[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
SMILESCC(=O)OC(C(=O)c1ccccc1)C(=O)c1cccc(C)c1
InChIInChI=1S/C18H16O4/c1-12-7-6-10-15(11-12)17(21)18(22-13(2)19)16(20)14-8-4-3-5-9-14/h3-11,18H,1-2H3
InChIKeyFMGXSXAPLPGHOX-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.99
Rot. Bonds5

About [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate

[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate (PubChem CID 71400570) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
PubChem CID71400570
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
SMILESCC(=O)OC(C(=O)c1ccccc1)C(=O)c1cccc(C)c1
InChIInChI=1S/C18H16O4/c1-12-7-6-10-15(11-12)17(21)18(22-13(2)19)16(20)14-8-4-3-5-9-14/h3-11,18H,1-2H3
InChIKeyFMGXSXAPLPGHOX-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
bis(3-methylphenyl)methanone
CID 17848
ethaneperoxoic acid;toluene
CID 158922326
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
CID 66796244
(E)-4-[1,2-bis(3-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 159082412
2-(methylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
CID 71750436
2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
CID 161097677

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate?
The IUPAC name of [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate (CID 71400570) is [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate.
What is the SMILES notation for [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate?
The canonical SMILES for [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate is CC(=O)OC(C(=O)c1ccccc1)C(=O)c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate?
The InChIKey is FMGXSXAPLPGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-12-7-6-10-15(11-12)17(21)18(22-13(2)19)16(20)14-8-4-3-5-9-14/h3-11,18H,1-2H3.
What are the key properties of [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate?
[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate has a molecular weight of 296.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate is sourced from PubChem (CID 71400570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).