9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate

C26H20N2O2 — CID 170460450

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H20N2O2/c27-17-20-10-7-9-19(16-20)8-5-6-15-28-26(29)30-18-25-23-13-3-1-11-21(23)22-12-2-4-14-24(22)25/h1-4,7,9-14,16,25H,6,15,18H2,(H,28,29)
InChIKeyYCWDJAZCEOFMEL-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.84
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate (PubChem CID 170460450) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
PubChem CID170460450
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H20N2O2/c27-17-20-10-7-9-19(16-20)8-5-6-15-28-26(29)30-18-25-23-13-3-1-11-21(23)22-12-2-4-14-24(22)25/h1-4,7,9-14,16,25H,6,15,18H2,(H,28,29)
InChIKeyYCWDJAZCEOFMEL-UHFFFAOYSA-N
XLogP4.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
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

9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170460570
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170461140
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
CID 170460865
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate (CID 170460450) is 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate is N#Cc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate?
The InChIKey is YCWDJAZCEOFMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c27-17-20-10-7-9-19(16-20)8-5-6-15-28-26(29)30-18-25-23-13-3-1-11-21(23)22-12-2-4-14-24(22)25/h1-4,7,9-14,16,25H,6,15,18H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).