9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate

C28H27NO4 — CID 170492957

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(C2OCCO2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO4/c30-28(29-16-6-5-7-20-12-14-21(15-13-20)27-31-17-18-32-27)33-19-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-15,26-27H,6,16-19H2,(H,29,30)
InChIKeyUYXKVFQIJYIFCI-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.67
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate (PubChem CID 170492957) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
PubChem CID170492957
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(C2OCCO2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO4/c30-28(29-16-6-5-7-20-12-14-21(15-13-20)27-31-17-18-32-27)33-19-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-15,26-27H,6,16-19H2,(H,29,30)
InChIKeyUYXKVFQIJYIFCI-UHFFFAOYSA-N
XLogP5.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
CID 170491777
9H-fluoren-9-ylmethyl N-[4-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
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-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-(2-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
CID 170493281

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate (CID 170492957) is 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(C2OCCO2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate?
The InChIKey is UYXKVFQIJYIFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c30-28(29-16-6-5-7-20-12-14-21(15-13-20)27-31-17-18-32-27)33-19-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-15,26-27H,6,16-19H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).