4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid

C26H20F3NO4 — CID 169470470

IUPAC4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCC=Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)23-14-16(11-12-21(23)24(31)32)6-5-13-30-25(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,30,33)(H,31,32)
InChIKeyIYLIKTFSYKKWCY-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.96
Rot. Bonds6

About 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 169470470) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
PubChem CID169470470
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCC=Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)23-14-16(11-12-21(23)24(31)32)6-5-13-30-25(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,30,33)(H,31,32)
InChIKeyIYLIKTFSYKKWCY-UHFFFAOYSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
CID 169469831
9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470404
9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
CID 169470442
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
9H-fluoren-9-ylmethyl N-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470410
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470459
2-amino-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylic acid
CID 169469902
9H-fluoren-9-ylmethyl N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470711
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydrazinylphenyl)prop-2-enyl]carbamate
CID 169469493

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 169470470) is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid is O=C(NCC=Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is IYLIKTFSYKKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)23-14-16(11-12-21(23)24(31)32)6-5-13-30-25(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,30,33)(H,31,32).
What are the key properties of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid?
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169470470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).