4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one

C15H17ClO4 — CID 86795301

IUPAC4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2c(OCCC3OCCO3)ccc(Cl)c21
InChIInChI=1S/C15H17ClO4/c1-9-8-11(17)15-12(3-2-10(16)14(9)15)18-5-4-13-19-6-7-20-13/h2-3,9,13H,4-8H2,1H3
InChIKeyAVOUMHNZLPFPJM-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.17
Rot. Bonds4

About 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one

4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one (PubChem CID 86795301) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one
PubChem CID86795301
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2c(OCCC3OCCO3)ccc(Cl)c21
InChIInChI=1S/C15H17ClO4/c1-9-8-11(17)15-12(3-2-10(16)14(9)15)18-5-4-13-19-6-7-20-13/h2-3,9,13H,4-8H2,1H3
InChIKeyAVOUMHNZLPFPJM-UHFFFAOYSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one (CID 86795301) is 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one is CC1CC(=O)c2c(OCCC3OCCO3)ccc(Cl)c21.
What is the InChIKey of 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one?
The InChIKey is AVOUMHNZLPFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-9-8-11(17)15-12(3-2-10(16)14(9)15)18-5-4-13-19-6-7-20-13/h2-3,9,13H,4-8H2,1H3.
What are the key properties of 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one?
4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one has a molecular weight of 296.75 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 86795301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).