2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid

C20H19Cl2NO4 — CID 88839555

IUPAC2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid
SMILESCC1(C)C(=NO)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1(C)c1ccccc1
InChIInChI=1S/C20H19Cl2NO4/c1-19(2)18(23-26)15-12(20(19,3)11-7-5-4-6-8-11)9-13(16(21)17(15)22)27-10-14(24)25/h4-9,26H,10H2,1-3H3,(H,24,25)
InChIKeyRAJRQBUPFUHULI-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.98
Rot. Bonds4

About 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid

2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid (PubChem CID 88839555) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid
PubChem CID88839555
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid
SMILESCC1(C)C(=NO)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1(C)c1ccccc1
InChIInChI=1S/C20H19Cl2NO4/c1-19(2)18(23-26)15-12(20(19,3)11-7-5-4-6-8-11)9-13(16(21)17(15)22)27-10-14(24)25/h4-9,26H,10H2,1-3H3,(H,24,25)
InChIKeyRAJRQBUPFUHULI-UHFFFAOYSA-N
XLogP4.98
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.98
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'}

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Related Compounds

2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
CID 88839664
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-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
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-methylquinolin-4-yl)oxyacetic acid
CID 658584
2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid
CID 13290041
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid?
The IUPAC name of 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid (CID 88839555) is 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid.
What is the SMILES notation for 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid?
The canonical SMILES for 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid is CC1(C)C(=NO)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1(C)c1ccccc1.
What is the InChIKey of 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid?
The InChIKey is RAJRQBUPFUHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-19(2)18(23-26)15-12(20(19,3)11-7-5-4-6-8-11)9-13(16(21)17(15)22)27-10-14(24)25/h4-9,26H,10H2,1-3H3,(H,24,25).
What are the key properties of 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid?
2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid has a molecular weight of 408.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-hydroxyimino-2,2,3-trimethyl-3-phenylinden-5-yl)oxyacetic acid is sourced from PubChem (CID 88839555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).