3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid

C22H16Cl2O2 — CID 67059869

IUPAC3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C22H16Cl2O2/c23-17-7-9-19(21(24)12-17)18-8-6-13-4-5-15(11-20(13)18)14-2-1-3-16(10-14)22(25)26/h1-5,7,9-12,18H,6,8H2,(H,25,26)
InChIKeyIGCYLVHICUYVCH-UHFFFAOYSA-N
MW383.27 g/mol
LogP6.44
Rot. Bonds3

About 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid

3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid (PubChem CID 67059869) has the molecular formula C22H16Cl2O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
PubChem CID67059869
Molecular FormulaC22H16Cl2O2
Molecular Weight383.27 g/mol
Exact Mass382.05
IUPAC Name3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C22H16Cl2O2/c23-17-7-9-19(21(24)12-17)18-8-6-13-4-5-15(11-20(13)18)14-2-1-3-16(10-14)22(25)26/h1-5,7,9-12,18H,6,8H2,(H,25,26)
InChIKeyIGCYLVHICUYVCH-UHFFFAOYSA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid (CID 67059869) is 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid is O=C(O)c1cccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2Cl)CC3)c1.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The InChIKey is IGCYLVHICUYVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O2/c23-17-7-9-19(21(24)12-17)18-8-6-13-4-5-15(11-20(13)18)14-2-1-3-16(10-14)22(25)26/h1-5,7,9-12,18H,6,8H2,(H,25,26).
What are the key properties of 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid has a molecular weight of 383.27 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid is sourced from PubChem (CID 67059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).