2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C23H16Cl3NO3 — CID 68554442

IUPAC2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H16Cl3NO3/c24-18-7-6-14(9-17(18)13-5-8-19(25)20(26)10-13)21(28)27-23(22(29)30)11-15-3-1-2-4-16(15)12-23/h1-10H,11-12H2,(H,27,28)(H,29,30)
InChIKeyLVKIBRWALPAEQM-UHFFFAOYSA-N
MW460.74 g/mol
LogP5.67
Rot. Bonds4

About 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 68554442) has the molecular formula C23H16Cl3NO3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID68554442
Molecular FormulaC23H16Cl3NO3
Molecular Weight460.74 g/mol
Exact Mass459.02
IUPAC Name2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C23H16Cl3NO3/c24-18-7-6-14(9-17(18)13-5-8-19(25)20(26)10-13)21(28)27-23(22(29)30)11-15-3-1-2-4-16(15)12-23/h1-10H,11-12H2,(H,27,28)(H,29,30)
InChIKeyLVKIBRWALPAEQM-UHFFFAOYSA-N
XLogP5.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 68554442) is 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is LVKIBRWALPAEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3NO3/c24-18-7-6-14(9-17(18)13-5-8-19(25)20(26)10-13)21(28)27-23(22(29)30)11-15-3-1-2-4-16(15)12-23/h1-10H,11-12H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 460.74 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 68554442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).