9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate

C27H23NO2 — CID 170491777

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
SMILESC#Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H23NO2/c1-2-20-14-16-21(17-15-20)9-7-8-18-28-27(29)30-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h1,3-7,9-17,26H,8,18-19H2,(H,28,29)
InChIKeyTYLGDOTWXWGHBS-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.61
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate (PubChem CID 170491777) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
PubChem CID170491777
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
SMILESC#Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H23NO2/c1-2-20-14-16-21(17-15-20)9-7-8-18-28-27(29)30-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h1,3-7,9-17,26H,8,18-19H2,(H,28,29)
InChIKeyTYLGDOTWXWGHBS-UHFFFAOYSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
CID 170492957
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate (CID 170491777) is 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate is C#Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate?
The InChIKey is TYLGDOTWXWGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-2-20-14-16-21(17-15-20)9-7-8-18-28-27(29)30-19-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h1,3-7,9-17,26H,8,18-19H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).