benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate

C31H43ClFNO3 — CID 20536451

IUPACbenzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F
InChIInChI=1S/C31H43ClFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-34(29-22-21-27(30(32)35)24-28(29)33)31(36)37-25-26-19-16-15-17-20-26/h15-17,19-22,24H,2-14,18,23,25H2,1H3
InChIKeyYWVFUAFLLDZUEU-UHFFFAOYSA-N
MW532.14 g/mol
LogP9.83
Rot. Bonds19

About benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate

benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate (PubChem CID 20536451) has the molecular formula C31H43ClFNO3 and a molecular weight of 532.14 g/mol. Its IUPAC name is benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate.

Molecular Properties

Compound Namebenzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate
PubChem CID20536451
Molecular FormulaC31H43ClFNO3
Molecular Weight532.14 g/mol
Exact Mass531.29
IUPAC Namebenzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F
InChIInChI=1S/C31H43ClFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-34(29-22-21-27(30(32)35)24-28(29)33)31(36)37-25-26-19-16-15-17-20-26/h15-17,19-22,24H,2-14,18,23,25H2,1H3
InChIKeyYWVFUAFLLDZUEU-UHFFFAOYSA-N
XLogP9.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.14
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate?
The IUPAC name of benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate (CID 20536451) is benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate.
What is the SMILES notation for benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate?
The canonical SMILES for benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate is CCCCCCCCCCCCCCCCN(C(=O)OCc1ccccc1)c1ccc(C(=O)Cl)cc1F.
What is the InChIKey of benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate?
The InChIKey is YWVFUAFLLDZUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClFNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-34(29-22-21-27(30(32)35)24-28(29)33)31(36)37-25-26-19-16-15-17-20-26/h15-17,19-22,24H,2-14,18,23,25H2,1H3.
What are the key properties of benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate?
benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate has a molecular weight of 532.14 g/mol, XLogP of 9.83, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate is sourced from PubChem (CID 20536451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).