9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate

C27H23FN2O2 — CID 170492640

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESN#CCc1ccc(F)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O2/c28-21-13-12-19(14-15-29)20(17-21)7-5-6-16-30-27(31)32-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14,16,18H2,(H,30,31)
InChIKeyVLKGGXKYSIHWIN-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.83
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate (PubChem CID 170492640) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
PubChem CID170492640
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESN#CCc1ccc(F)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O2/c28-21-13-12-19(14-15-29)20(17-21)7-5-6-16-30-27(31)32-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14,16,18H2,(H,30,31)
InChIKeyVLKGGXKYSIHWIN-UHFFFAOYSA-N
XLogP5.83
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate (CID 170492640) is 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate is N#CCc1ccc(F)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The InChIKey is VLKGGXKYSIHWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c28-21-13-12-19(14-15-29)20(17-21)7-5-6-16-30-27(31)32-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14,16,18H2,(H,30,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate has a molecular weight of 426.49 g/mol, XLogP of 5.83, 7 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-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).