3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid

C26H16F3NO3 — CID 59214608

IUPAC3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3ccc(OC(F)(F)F)cc3)cc3c4ccccc4ccc32)c1
InChIInChI=1S/C26H16F3NO3/c27-26(28,29)33-20-11-8-17(9-12-20)24-15-22-21-7-2-1-4-16(21)10-13-23(22)30(24)19-6-3-5-18(14-19)25(31)32/h1-15H,(H,31,32)
InChIKeyWSSSYVLRCWAUDI-UHFFFAOYSA-N
MW447.41 g/mol
LogP7.05
Rot. Bonds4

About 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid

3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid (PubChem CID 59214608) has the molecular formula C26H16F3NO3 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid
PubChem CID59214608
Molecular FormulaC26H16F3NO3
Molecular Weight447.41 g/mol
Exact Mass447.11
IUPAC Name3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3ccc(OC(F)(F)F)cc3)cc3c4ccccc4ccc32)c1
InChIInChI=1S/C26H16F3NO3/c27-26(28,29)33-20-11-8-17(9-12-20)24-15-22-21-7-2-1-4-16(21)10-13-23(22)30(24)19-6-3-5-18(14-19)25(31)32/h1-15H,(H,31,32)
InChIKeyWSSSYVLRCWAUDI-UHFFFAOYSA-N
XLogP7.05
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-pyridin-3-ylbenzo[e]indol-3-yl)benzoic acid
CID 59214501
3-[2-(4-methoxy-2-methylphenyl)benzo[e]indol-3-yl]benzoic acid
CID 59214606
3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
CID 67684519
2-phenyl-3-(3-propylphenyl)benzo[e]indole
CID 70660628
3-(7-tert-butyl-2-phenylindol-1-yl)benzoic acid
CID 59214652
3-[3-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118919659
3-[3-[3-[3-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 126764146
3-[4-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-9-phenylcarbazole
CID 126764142
3-[3-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-9-(3-phenylphenyl)carbazole;9-naphthalen-2-yl-3-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]carbazole
CID 158991162
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;9-naphthalen-1-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)carbazole
CID 160549221
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-phenylcarbazole;9-naphthalen-1-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)carbazole;9-naphthalen-2-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)carbazole
CID 159472470

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid?
The IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid (CID 59214608) is 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3ccc(OC(F)(F)F)cc3)cc3c4ccccc4ccc32)c1.
What is the InChIKey of 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid?
The InChIKey is WSSSYVLRCWAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NO3/c27-26(28,29)33-20-11-8-17(9-12-20)24-15-22-21-7-2-1-4-16(21)10-13-23(22)30(24)19-6-3-5-18(14-19)25(31)32/h1-15H,(H,31,32).
What are the key properties of 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid?
3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid has a molecular weight of 447.41 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethoxy)phenyl]benzo[e]indol-3-yl]benzoic acid is sourced from PubChem (CID 59214608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).