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

C28H28N2O3 — CID 170492924

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
SMILESCN(C)C(=O)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H28N2O3/c1-30(2)27(31)21-12-9-11-20(18-21)10-7-8-17-29-28(32)33-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,8,17,19H2,1-2H3,(H,29,32)
InChIKeyZSSGKCOQGRMGPD-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.33
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate (PubChem CID 170492924) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
PubChem CID170492924
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
SMILESCN(C)C(=O)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C28H28N2O3/c1-30(2)27(31)21-12-9-11-20(18-21)10-7-8-17-29-28(32)33-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,8,17,19H2,1-2H3,(H,29,32)
InChIKeyZSSGKCOQGRMGPD-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.33
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-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
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-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
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 170493030
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate (CID 170492924) is 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate is CN(C)C(=O)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate?
The InChIKey is ZSSGKCOQGRMGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-30(2)27(31)21-12-9-11-20(18-21)10-7-8-17-29-28(32)33-19-26-24-15-5-3-13-22(24)23-14-4-6-16-25(23)26/h3-7,9-16,18,26H,8,17,19H2,1-2H3,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 5.33, 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-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).