(1,3-dioxo-4-propoxyinden-2-yl) formate

C13H12O5 — CID 139638227

IUPAC(1,3-dioxo-4-propoxyinden-2-yl) formate
SMILESCCCOc1cccc2c1C(=O)C(OC=O)C2=O
InChIInChI=1S/C13H12O5/c1-2-6-17-9-5-3-4-8-10(9)12(16)13(11(8)15)18-7-14/h3-5,7,13H,2,6H2,1H3
InChIKeyJAAAIONXAAWZJK-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.40
Rot. Bonds5

About (1,3-dioxo-4-propoxyinden-2-yl) formate

(1,3-dioxo-4-propoxyinden-2-yl) formate (PubChem CID 139638227) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (1,3-dioxo-4-propoxyinden-2-yl) formate.

Molecular Properties

Compound Name(1,3-dioxo-4-propoxyinden-2-yl) formate
PubChem CID139638227
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(1,3-dioxo-4-propoxyinden-2-yl) formate
SMILESCCCOc1cccc2c1C(=O)C(OC=O)C2=O
InChIInChI=1S/C13H12O5/c1-2-6-17-9-5-3-4-8-10(9)12(16)13(11(8)15)18-7-14/h3-5,7,13H,2,6H2,1H3
InChIKeyJAAAIONXAAWZJK-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-4-propoxyinden-2-yl) formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-4-propoxyindene-1,3-dione
CID 139638106
(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
CID 139638047
3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione
CID 58112239
1-propoxy-10H-anthracen-9-one
CID 70009381
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
5-butoxynaphthalene-1,4-dione
CID 15194033
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1,5-bis[2-(diethylamino)ethoxy]-4-propoxyfluoren-9-one
CID 19594796
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139638217
7-propoxy-2,3-dihydro-1H-indene-1-carbaldehyde
CID 87884769

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4-propoxyinden-2-yl) formate?
The IUPAC name of (1,3-dioxo-4-propoxyinden-2-yl) formate (CID 139638227) is (1,3-dioxo-4-propoxyinden-2-yl) formate.
What is the SMILES notation for (1,3-dioxo-4-propoxyinden-2-yl) formate?
The canonical SMILES for (1,3-dioxo-4-propoxyinden-2-yl) formate is CCCOc1cccc2c1C(=O)C(OC=O)C2=O.
What is the InChIKey of (1,3-dioxo-4-propoxyinden-2-yl) formate?
The InChIKey is JAAAIONXAAWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-2-6-17-9-5-3-4-8-10(9)12(16)13(11(8)15)18-7-14/h3-5,7,13H,2,6H2,1H3.
What are the key properties of (1,3-dioxo-4-propoxyinden-2-yl) formate?
(1,3-dioxo-4-propoxyinden-2-yl) formate has a molecular weight of 248.23 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4-propoxyinden-2-yl) formate is sourced from PubChem (CID 139638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).