4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid

C20H18Cl2O4 — CID 12761154

IUPAC4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid
SMILESCC1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H18Cl2O4/c1-20(13-6-3-2-4-7-13)11-12-10-14(26-9-5-8-15(23)24)17(21)18(22)16(12)19(20)25/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,23,24)
InChIKeyQNOXLCOXFZLBEZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.93
Rot. Bonds6

About 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid

4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid (PubChem CID 12761154) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid
PubChem CID12761154
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid
SMILESCC1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H18Cl2O4/c1-20(13-6-3-2-4-7-13)11-12-10-14(26-9-5-8-15(23)24)17(21)18(22)16(12)19(20)25/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,23,24)
InChIKeyQNOXLCOXFZLBEZ-UHFFFAOYSA-N
XLogP4.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid?
The IUPAC name of 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid (CID 12761154) is 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid is CC1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid?
The InChIKey is QNOXLCOXFZLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c1-20(13-6-3-2-4-7-13)11-12-10-14(26-9-5-8-15(23)24)17(21)18(22)16(12)19(20)25/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,23,24).
What are the key properties of 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid?
4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid has a molecular weight of 393.27 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid is sourced from PubChem (CID 12761154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).