2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid

C20H13Cl3O4 — CID 12774095

IUPAC2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
SMILESC#CCC1(c2ccc(Cl)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H13Cl3O4/c1-2-7-20(12-3-5-13(21)6-4-12)9-11-8-14(27-10-15(24)25)17(22)18(23)16(11)19(20)26/h1,3-6,8H,7,9-10H2,(H,24,25)
InChIKeyLEWRASPEUXIUTH-UHFFFAOYSA-N
MW423.68 g/mol
LogP4.81
Rot. Bonds5

About 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid

2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid (PubChem CID 12774095) has the molecular formula C20H13Cl3O4 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
PubChem CID12774095
Molecular FormulaC20H13Cl3O4
Molecular Weight423.68 g/mol
Exact Mass421.99
IUPAC Name2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
SMILESC#CCC1(c2ccc(Cl)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H13Cl3O4/c1-2-7-20(12-3-5-13(21)6-4-12)9-11-8-14(27-10-15(24)25)17(22)18(23)16(11)19(20)26/h1,3-6,8H,7,9-10H2,(H,24,25)
InChIKeyLEWRASPEUXIUTH-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid with MolForge

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Related Compounds

methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
CID 12774092
2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
CID 20537139
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
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-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520771
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
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
(2R)-6,7-dichloro-5-methoxy-2-methyl-2-phenyl-3H-inden-1-one
CID 129384226
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-(6-chloro-2-oxochromen-4-yl)oxyacetic acid
CID 170530315

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid (CID 12774095) is 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid is C#CCC1(c2ccc(Cl)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is LEWRASPEUXIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3O4/c1-2-7-20(12-3-5-13(21)6-4-12)9-11-8-14(27-10-15(24)25)17(22)18(23)16(11)19(20)26/h1,3-6,8H,7,9-10H2,(H,24,25).
What are the key properties of 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid?
2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 423.68 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 12774095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).