2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid

C23H16F3NO5 — CID 175780981

IUPAC2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESO=Cc1cccc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H16F3NO5/c24-23(25,26)32-16-6-1-4-14(10-16)11-27-17-7-2-5-15(12-28)21(17)22-18(27)8-3-9-19(22)31-13-20(29)30/h1-10,12H,11,13H2,(H,29,30)
InChIKeyUSTGGNDXKUCJKA-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.02
Rot. Bonds7

About 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid

2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 175780981) has the molecular formula C23H16F3NO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid
PubChem CID175780981
Molecular FormulaC23H16F3NO5
Molecular Weight443.38 g/mol
Exact Mass443.10
IUPAC Name2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid
SMILESO=Cc1cccc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H16F3NO5/c24-23(25,26)32-16-6-1-4-14(10-16)11-27-17-7-2-5-15(12-28)21(17)22-18(27)8-3-9-19(22)31-13-20(29)30/h1-10,12H,11,13H2,(H,29,30)
InChIKeyUSTGGNDXKUCJKA-UHFFFAOYSA-N
XLogP5.02
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
6-fluoro-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 174414934
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
3-fluoro-2-[[3-(trifluoromethoxy)phenyl]methoxy]benzaldehyde
CID 122475316
2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-[5-carbamoyl-9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethylcarbazol-4-yl]peroxyacetic acid
CID 151981594
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
CID 67684519
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid
CID 21264312

Frequently Asked Questions

What is the IUPAC name of 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid (CID 175780981) is 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid is O=Cc1cccc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is USTGGNDXKUCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO5/c24-23(25,26)32-16-6-1-4-14(10-16)11-27-17-7-2-5-15(12-28)21(17)22-18(27)8-3-9-19(22)31-13-20(29)30/h1-10,12H,11,13H2,(H,29,30).
What are the key properties of 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid?
2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 443.38 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-formyl-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 175780981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).