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

C20H19Cl2NO4 — CID 88839664

IUPAC2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
SMILESCCC1(C)/C(=N/O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1c1ccccc1
InChIInChI=1S/C20H19Cl2NO4/c1-3-20(2)16(11-7-5-4-6-8-11)12-9-13(27-10-14(24)25)17(21)18(22)15(12)19(20)23-26/h4-9,16,26H,3,10H2,1-2H3,(H,24,25)/b23-19+
InChIKeyUPPHHLLQTFUZCA-FCDQGJHFSA-N
MW408.28 g/mol
LogP5.20
Rot. Bonds5

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

2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid (PubChem CID 88839664) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
PubChem CID88839664
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
SMILESCCC1(C)/C(=N/O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1c1ccccc1
InChIInChI=1S/C20H19Cl2NO4/c1-3-20(2)16(11-7-5-4-6-8-11)12-9-13(27-10-14(24)25)17(21)18(22)15(12)19(20)23-26/h4-9,16,26H,3,10H2,1-2H3,(H,24,25)/b23-19+
InChIKeyUPPHHLLQTFUZCA-FCDQGJHFSA-N
XLogP5.20
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-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-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid
CID 88839555
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-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
2-[6,7-dichloro-1-[(Z)-hydroxyiminomethyl]-2'-methylspiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl]oxyacetic acid
CID 88839181
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 22841135
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185

Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid (CID 88839664) is 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid is CCC1(C)/C(=N/O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1c1ccccc1.
What is the InChIKey of 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is UPPHHLLQTFUZCA-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-3-20(2)16(11-7-5-4-6-8-11)12-9-13(27-10-14(24)25)17(21)18(22)15(12)19(20)23-26/h4-9,16,26H,3,10H2,1-2H3,(H,24,25)/b23-19+.
What are the key properties of 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid?
2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 408.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 88839664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).