[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate

C20H18O4 — CID 141356079

IUPAC[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate
SMILESCCCc1cccc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18O4/c1-3-7-14-8-6-9-15(12-14)20(24-13(2)21)18(22)16-10-4-5-11-17(16)19(20)23/h4-6,8-12H,3,7H2,1-2H3
InChIKeyOMGIJJVSRGOQAQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.48
Rot. Bonds4

About [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate

[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate (PubChem CID 141356079) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate.

Molecular Properties

Compound Name[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate
PubChem CID141356079
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate
SMILESCCCc1cccc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18O4/c1-3-7-14-8-6-9-15(12-14)20(24-13(2)21)18(22)16-10-4-5-11-17(16)19(20)23/h4-6,8-12H,3,7H2,1-2H3
InChIKeyOMGIJJVSRGOQAQ-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-propylphenyl) acetate
CID 44589271
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
(1-phenylcyclopropyl)-(3-propylphenyl)methanone
CID 116543203
acetamide;propylbenzene
CID 142238516
2-propylanthracene-9,10-dione
CID 22643716
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 3-propylbenzoate
CID 12861009
3-amino-1-(3-propylphenyl)cyclobutan-1-ol
CID 116542728
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
2,7-dimethyl-9,9-bis(3-propylphenyl)fluorene
CID 123298937
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612

Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate?
The IUPAC name of [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate (CID 141356079) is [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate.
What is the SMILES notation for [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate?
The canonical SMILES for [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate is CCCc1cccc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate?
The InChIKey is OMGIJJVSRGOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-7-14-8-6-9-15(12-14)20(24-13(2)21)18(22)16-10-4-5-11-17(16)19(20)23/h4-6,8-12H,3,7H2,1-2H3.
What are the key properties of [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate?
[1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-(3-propylphenyl)inden-2-yl] acetate is sourced from PubChem (CID 141356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).