2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid

C17H19Cl2NO5 — CID 88839805

IUPAC2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid
SMILESCC1(C2(O)CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2/C1=N\O
InChIInChI=1S/C17H19Cl2NO5/c1-16(17(23)4-2-3-5-17)7-9-6-10(25-8-11(21)22)13(18)14(19)12(9)15(16)20-24/h6,23-24H,2-5,7-8H2,1H3,(H,21,22)/b20-15+
InChIKeyWMYMBPLTIXJMTO-HMMYKYKNSA-N
MW388.25 g/mol
LogP3.50
Rot. Bonds4

About 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid

2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid (PubChem CID 88839805) has the molecular formula C17H19Cl2NO5 and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid
PubChem CID88839805
Molecular FormulaC17H19Cl2NO5
Molecular Weight388.25 g/mol
Exact Mass387.06
IUPAC Name2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid
SMILESCC1(C2(O)CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2/C1=N\O
InChIInChI=1S/C17H19Cl2NO5/c1-16(17(23)4-2-3-5-17)7-9-6-10(25-8-11(21)22)13(18)14(19)12(9)15(16)20-24/h6,23-24H,2-5,7-8H2,1H3,(H,21,22)/b20-15+
InChIKeyWMYMBPLTIXJMTO-HMMYKYKNSA-N
XLogP3.50
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid
CID 88839555
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
CID 88839664
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine
CID 88839053
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
2-[6,7-dichloro-1-[(Z)-hydroxyiminomethyl]-2'-methylspiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl]oxyacetic acid
CID 88839181
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520771
2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol
CID 145372183
2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
CID 12774095

Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid (CID 88839805) is 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid is CC1(C2(O)CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2/C1=N\O.
What is the InChIKey of 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is WMYMBPLTIXJMTO-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H19Cl2NO5/c1-16(17(23)4-2-3-5-17)7-9-6-10(25-8-11(21)22)13(18)14(19)12(9)15(16)20-24/h6,23-24H,2-5,7-8H2,1H3,(H,21,22)/b20-15+.
What are the key properties of 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid?
2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 388.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 88839805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).