9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate

C26H20F3NO4 — CID 170461578

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(OC(F)(F)F)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)34-18-13-12-17(24(31)15-18)7-5-6-14-30-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,31H,6,14,16H2,(H,30,32)
InChIKeyWMRIZWDJJDGCJF-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.57
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate (PubChem CID 170461578) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
PubChem CID170461578
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(OC(F)(F)F)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)34-18-13-12-17(24(31)15-18)7-5-6-14-30-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,31H,6,14,16H2,(H,30,32)
InChIKeyWMRIZWDJJDGCJF-UHFFFAOYSA-N
XLogP5.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461870
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
CID 170461329

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate (CID 170461578) is 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(OC(F)(F)F)cc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate?
The InChIKey is WMRIZWDJJDGCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)34-18-13-12-17(24(31)15-18)7-5-6-14-30-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,31H,6,14,16H2,(H,30,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate has a molecular weight of 467.44 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).