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

C19H20Cl2O5 — CID 20520771

IUPAC2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
SMILESCC(=O)CCC1(CC2CC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H20Cl2O5/c1-10(22)4-5-19(7-11-2-3-11)8-12-6-13(26-9-14(23)24)16(20)17(21)15(12)18(19)25/h6,11H,2-5,7-9H2,1H3,(H,23,24)
InChIKeyTVFHKJVFAHPVGN-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.35
Rot. Bonds8

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

2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid (PubChem CID 20520771) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
PubChem CID20520771
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
SMILESCC(=O)CCC1(CC2CC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H20Cl2O5/c1-10(22)4-5-19(7-11-2-3-11)8-12-6-13(26-9-14(23)24)16(20)17(21)15(12)18(19)25/h6,11H,2-5,7-9H2,1H3,(H,23,24)
InChIKeyTVFHKJVFAHPVGN-UHFFFAOYSA-N
XLogP4.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid 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-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
[6,7-dichloro-1-oxo-2-(3-oxobutyl)-2-prop-2-enyl-3H-inden-5-yl] ethaneperoxoate
CID 20520905
2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
CID 12774095
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid
CID 88839805
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
CID 54453629
2-[6,7-dichloro-1-[(Z)-hydroxyiminomethyl]-2'-methylspiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl]oxyacetic acid
CID 88839181
[2-ethyl-6,7-dimethyl-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl] propaneperoxoate
CID 54461449

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid (CID 20520771) is 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid is CC(=O)CCC1(CC2CC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is TVFHKJVFAHPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O5/c1-10(22)4-5-19(7-11-2-3-11)8-12-6-13(26-9-14(23)24)16(20)17(21)15(12)18(19)25/h6,11H,2-5,7-9H2,1H3,(H,23,24).
What are the key properties of 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid?
2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 399.27 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 20520771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).