pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate

C29H31NO3 — CID 10972236

IUPACpent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
SMILESC=CCCCOC(=O)NC(C=C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c1-3-5-15-22-32-28(31)30-27(4-2)23-33-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h3-4,6-14,16-21,27H,1-2,5,15,22-23H2,(H,30,31)
InChIKeyLEDMORXYMUZDIE-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.24
Rot. Bonds12

About pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate

pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate (PubChem CID 10972236) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate.

Molecular Properties

Compound Namepent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
PubChem CID10972236
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namepent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
SMILESC=CCCCOC(=O)NC(C=C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c1-3-5-15-22-32-28(31)30-27(4-2)23-33-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h3-4,6-14,16-21,27H,1-2,5,15,22-23H2,(H,30,31)
InChIKeyLEDMORXYMUZDIE-UHFFFAOYSA-N
XLogP6.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate?
The IUPAC name of pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate (CID 10972236) is pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate.
What is the SMILES notation for pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate?
The canonical SMILES for pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate is C=CCCCOC(=O)NC(C=C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate?
The InChIKey is LEDMORXYMUZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-5-15-22-32-28(31)30-27(4-2)23-33-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h3-4,6-14,16-21,27H,1-2,5,15,22-23H2,(H,30,31).
What are the key properties of pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate?
pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate has a molecular weight of 441.57 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate is sourced from PubChem (CID 10972236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).