9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate

C26H19ClN2O2 — CID 170460746

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H19ClN2O2/c27-25-15-18(16-28)12-13-19(25)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17H2,(H,29,30)
InChIKeyDYWPPDBHOQXTEQ-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.49
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate (PubChem CID 170460746) has the molecular formula C26H19ClN2O2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
PubChem CID170460746
Molecular FormulaC26H19ClN2O2
Molecular Weight426.90 g/mol
Exact Mass426.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
SMILESN#Cc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H19ClN2O2/c27-25-15-18(16-28)12-13-19(25)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17H2,(H,29,30)
InChIKeyDYWPPDBHOQXTEQ-UHFFFAOYSA-N
XLogP5.49
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.49
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-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate (CID 170460746) is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate is N#Cc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate?
The InChIKey is DYWPPDBHOQXTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2/c27-25-15-18(16-28)12-13-19(25)7-5-6-14-29-26(30)31-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,17H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate has a molecular weight of 426.90 g/mol, XLogP of 5.49, 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-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).