4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid

C27H20F3NO4 — CID 170461667

IUPAC4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20F3NO4/c28-27(29,30)24-15-17(12-13-22(24)25(32)33)7-5-6-14-31-26(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,34)(H,32,33)
InChIKeyRVNUHMWVJUFCGY-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.68
Rot. Bonds5

About 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid

4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 170461667) has the molecular formula C27H20F3NO4 and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
PubChem CID170461667
Molecular FormulaC27H20F3NO4
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20F3NO4/c28-27(29,30)24-15-17(12-13-22(24)25(32)33)7-5-6-14-31-26(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,34)(H,32,33)
InChIKeyRVNUHMWVJUFCGY-UHFFFAOYSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid (CID 170461667) is 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid is O=C(NCCC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is RVNUHMWVJUFCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4/c28-27(29,30)24-15-17(12-13-22(24)25(32)33)7-5-6-14-31-26(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,34)(H,32,33).
What are the key properties of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid?
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 479.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170461667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).