2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C23H15Cl4NO3 — CID 68552345

IUPAC2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C23H15Cl4NO3/c24-15-8-17(20(27)19(26)9-15)16-7-12(5-6-18(16)25)21(29)28-23(22(30)31)10-13-3-1-2-4-14(13)11-23/h1-9H,10-11H2,(H,28,29)(H,30,31)
InChIKeyNXPFKHKPICMLKL-UHFFFAOYSA-N
MW495.19 g/mol
LogP6.32
Rot. Bonds4

About 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 68552345) has the molecular formula C23H15Cl4NO3 and a molecular weight of 495.19 g/mol. Its IUPAC name is 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID68552345
Molecular FormulaC23H15Cl4NO3
Molecular Weight495.19 g/mol
Exact Mass492.98
IUPAC Name2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C23H15Cl4NO3/c24-15-8-17(20(27)19(26)9-15)16-7-12(5-6-18(16)25)21(29)28-23(22(30)31)10-13-3-1-2-4-14(13)11-23/h1-9H,10-11H2,(H,28,29)(H,30,31)
InChIKeyNXPFKHKPICMLKL-UHFFFAOYSA-N
XLogP6.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.19
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68554442
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553692
2-[(3,5-diphenylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553742
1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 70661891
2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 25159359
2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076670
2-[(3,5-dichloro-2-cyclobutyloxybenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
CID 25160280
2-(cyclopropanecarbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 75428971
5-(4-chlorophenyl)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335739
2-[[4-methoxy-3-[(3-methylphenyl)methyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076698
2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 75469138
2-(2-bromoanilino)-5-chloro-1,3-dihydroindene-2-carboxylic acid
CID 115349297

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 68552345) is 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is NXPFKHKPICMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4NO3/c24-15-8-17(20(27)19(26)9-15)16-7-12(5-6-18(16)25)21(29)28-23(22(30)31)10-13-3-1-2-4-14(13)11-23/h1-9H,10-11H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 495.19 g/mol, XLogP of 6.32, 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-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 68552345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).