2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid

C19H22Cl2O5 — CID 20520862

IUPAC2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
SMILESCCCCC1(CCC(C)=O)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H22Cl2O5/c1-3-4-6-19(7-5-11(2)22)9-12-8-13(26-10-14(23)24)16(20)17(21)15(12)18(19)25/h8H,3-7,9-10H2,1-2H3,(H,23,24)
InChIKeyIZIMRMZKPKQODI-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.74
Rot. Bonds9

About 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid

2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid (PubChem CID 20520862) has the molecular formula C19H22Cl2O5 and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
PubChem CID20520862
Molecular FormulaC19H22Cl2O5
Molecular Weight401.29 g/mol
Exact Mass400.08
IUPAC Name2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
SMILESCCCCC1(CCC(C)=O)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H22Cl2O5/c1-3-4-6-19(7-5-11(2)22)9-12-8-13(26-10-14(23)24)16(20)17(21)15(12)18(19)25/h8H,3-7,9-10H2,1-2H3,(H,23,24)
InChIKeyIZIMRMZKPKQODI-UHFFFAOYSA-N
XLogP4.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid (CID 20520862) is 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid is CCCCC1(CCC(C)=O)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is IZIMRMZKPKQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2O5/c1-3-4-6-19(7-5-11(2)22)9-12-8-13(26-10-14(23)24)16(20)17(21)15(12)18(19)25/h8H,3-7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 401.29 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 20520862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).