9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate

C28H29NO4 — CID 170492785

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
SMILESCOC(OC)c1ccccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO4/c1-31-27(32-2)21-13-4-3-11-20(21)12-9-10-18-29-28(30)33-19-26-24-16-7-5-14-22(24)23-15-6-8-17-25(23)26/h3-9,11-17,26-27H,10,18-19H2,1-2H3,(H,29,30)
InChIKeyDMXITEDUWHVYAQ-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.92
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170492785) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
PubChem CID170492785
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
SMILESCOC(OC)c1ccccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO4/c1-31-27(32-2)21-13-4-3-11-20(21)12-9-10-18-29-28(30)33-19-26-24-16-7-5-14-22(24)23-15-6-8-17-25(23)26/h3-9,11-17,26-27H,10,18-19H2,1-2H3,(H,29,30)
InChIKeyDMXITEDUWHVYAQ-UHFFFAOYSA-N
XLogP5.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
CID 170492982
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-propan-2-ylphenyl)but-3-enyl]carbamate
CID 170492642
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-methoxyphenyl)but-3-enyl]carbamate
CID 170492355
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate
CID 170491849
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(3-methyl-4-pyridinyl)but-3-enyl]carbamate
CID 170491722
9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
CID 170493296

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate (CID 170492785) is 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate is COC(OC)c1ccccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is DMXITEDUWHVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-31-27(32-2)21-13-4-3-11-20(21)12-9-10-18-29-28(30)33-19-26-24-16-7-5-14-22(24)23-15-6-8-17-25(23)26/h3-9,11-17,26-27H,10,18-19H2,1-2H3,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 5.92, 9 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-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).