6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one

C18H16Cl2O3 — CID 12773780

IUPAC6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
SMILESCC1(c2ccccc2)Cc2cc(OCCO)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H16Cl2O3/c1-18(12-5-3-2-4-6-12)10-11-9-13(23-8-7-21)15(19)16(20)14(11)17(18)22/h2-6,9,21H,7-8,10H2,1H3
InChIKeyGASJMBZYBUMGKH-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.06
Rot. Bonds4

About 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one

6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one (PubChem CID 12773780) has the molecular formula C18H16Cl2O3 and a molecular weight of 351.23 g/mol. Its IUPAC name is 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
PubChem CID12773780
Molecular FormulaC18H16Cl2O3
Molecular Weight351.23 g/mol
Exact Mass350.05
IUPAC Name6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
SMILESCC1(c2ccccc2)Cc2cc(OCCO)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H16Cl2O3/c1-18(12-5-3-2-4-6-12)10-11-9-13(23-8-7-21)15(19)16(20)14(11)17(18)22/h2-6,9,21H,7-8,10H2,1H3
InChIKeyGASJMBZYBUMGKH-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one?
The IUPAC name of 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one (CID 12773780) is 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one.
What is the SMILES notation for 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one?
The canonical SMILES for 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one is CC1(c2ccccc2)Cc2cc(OCCO)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one?
The InChIKey is GASJMBZYBUMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3/c1-18(12-5-3-2-4-6-12)10-11-9-13(23-8-7-21)15(19)16(20)14(11)17(18)22/h2-6,9,21H,7-8,10H2,1H3.
What are the key properties of 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one?
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one has a molecular weight of 351.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one is sourced from PubChem (CID 12773780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).