[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate

C22H22O4 — CID 51356899

IUPAC[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate
SMILESCC(=O)CC1C(COCc2ccccc2)=C(OC(C)=O)c2ccccc21
InChIInChI=1S/C22H22O4/c1-15(23)12-20-18-10-6-7-11-19(18)22(26-16(2)24)21(20)14-25-13-17-8-4-3-5-9-17/h3-11,20H,12-14H2,1-2H3
InChIKeyZUUIDOQEEBEAOA-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.25
Rot. Bonds7

About [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate

[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate (PubChem CID 51356899) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate.

Molecular Properties

Compound Name[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate
PubChem CID51356899
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate
SMILESCC(=O)CC1C(COCc2ccccc2)=C(OC(C)=O)c2ccccc21
InChIInChI=1S/C22H22O4/c1-15(23)12-20-18-10-6-7-11-19(18)22(26-16(2)24)21(20)14-25-13-17-8-4-3-5-9-17/h3-11,20H,12-14H2,1-2H3
InChIKeyZUUIDOQEEBEAOA-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175214238
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ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate
CID 51356788
acetic acid;butoxymethylbenzene
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dichloromethane;phenylmethoxymethylbenzene
CID 174530379
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
CID 66734377
CID 66734377
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
methoxymethylbenzene;methyl acetate
CID 54330728
naphthalene-1,4-dione;phenylmethoxymethylbenzene
CID 67613477

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate?
The IUPAC name of [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate (CID 51356899) is [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate.
What is the SMILES notation for [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate?
The canonical SMILES for [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate is CC(=O)CC1C(COCc2ccccc2)=C(OC(C)=O)c2ccccc21.
What is the InChIKey of [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate?
The InChIKey is ZUUIDOQEEBEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-15(23)12-20-18-10-6-7-11-19(18)22(26-16(2)24)21(20)14-25-13-17-8-4-3-5-9-17/h3-11,20H,12-14H2,1-2H3.
What are the key properties of [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate?
[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate is sourced from PubChem (CID 51356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).