4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid

C23H22Cl2O4 — CID 11654949

IUPAC4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid
SMILESCC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C23H22Cl2O4/c1-23(16-4-2-3-5-16)11-15-10-17(19(24)20(25)18(15)21(23)26)29-12-13-6-8-14(9-7-13)22(27)28/h6-10,16H,2-5,11-12H2,1H3,(H,27,28)
InChIKeyYPHXROJGPSUIEQ-UHFFFAOYSA-N
MW433.33 g/mol
LogP6.21
Rot. Bonds5

About 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid

4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid (PubChem CID 11654949) has the molecular formula C23H22Cl2O4 and a molecular weight of 433.33 g/mol. Its IUPAC name is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid
PubChem CID11654949
Molecular FormulaC23H22Cl2O4
Molecular Weight433.33 g/mol
Exact Mass432.09
IUPAC Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid
SMILESCC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C23H22Cl2O4/c1-23(16-4-2-3-5-16)11-15-10-17(19(24)20(25)18(15)21(23)26)29-12-13-6-8-14(9-7-13)22(27)28/h6-10,16H,2-5,11-12H2,1H3,(H,27,28)
InChIKeyYPHXROJGPSUIEQ-UHFFFAOYSA-N
XLogP6.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid (CID 11654949) is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid is CC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid?
The InChIKey is YPHXROJGPSUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2O4/c1-23(16-4-2-3-5-16)11-15-10-17(19(24)20(25)18(15)21(23)26)29-12-13-6-8-14(9-7-13)22(27)28/h6-10,16H,2-5,11-12H2,1H3,(H,27,28).
What are the key properties of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid?
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid has a molecular weight of 433.33 g/mol, XLogP of 6.21, 5 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-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 11654949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).