2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C35H30F3N3O5 — CID 67572647

IUPAC2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N3Cc4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29N3O3.C2HF3O2/c1-2-3-12-31-34-29-18-17-25(35-21-24-8-4-5-10-27(24)32(35)37)19-30(29)36(31)20-22-13-15-23(16-14-22)26-9-6-7-11-28(26)33(38)39;3-2(4,5)1(6)7/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,38,39);(H,6,7)
InChIKeySAVJBZCOMDPTPO-UHFFFAOYSA-N
MW629.64 g/mol
LogP7.59
Rot. Bonds8

About 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67572647) has the molecular formula C35H30F3N3O5 and a molecular weight of 629.64 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67572647
Molecular FormulaC35H30F3N3O5
Molecular Weight629.64 g/mol
Exact Mass629.21
IUPAC Name2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N3Cc4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29N3O3.C2HF3O2/c1-2-3-12-31-34-29-18-17-25(35-21-24-8-4-5-10-27(24)32(35)37)19-30(29)36(31)20-22-13-15-23(16-14-22)26-9-6-7-11-28(26)33(38)39;3-2(4,5)1(6)7/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,38,39);(H,6,7)
InChIKeySAVJBZCOMDPTPO-UHFFFAOYSA-N
XLogP7.59
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 65999
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CID 56949517
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CID 131590
CID 131590
CID 44373353
CID 44373353
CID 60148656
CID 60148656
CID 73347892
CID 73347892
CID 73347893
CID 73347893
CID 73353934
CID 73353934
CID 4110026
CID 4110026
CID 9982171
CID 9982171
CID 9984310
CID 9984310
CID 9984731
CID 9984731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67572647) is 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(N3Cc4ccccc4C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SAVJBZCOMDPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3.C2HF3O2/c1-2-3-12-31-34-29-18-17-25(35-21-24-8-4-5-10-27(24)32(35)37)19-30(29)36(31)20-22-13-15-23(16-14-22)26-9-6-7-11-28(26)33(38)39;3-2(4,5)1(6)7/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,38,39);(H,6,7).
What are the key properties of 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 629.64 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67572647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).