benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate

C22H23BrFNO2 — CID 169173909

IUPACbenzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate
SMILESC=CCCN(C(=O)OCc1ccccc1)C(C=C)Cc1cccc(Br)c1F
InChIInChI=1S/C22H23BrFNO2/c1-3-5-14-25(22(26)27-16-17-10-7-6-8-11-17)19(4-2)15-18-12-9-13-20(23)21(18)24/h3-4,6-13,19H,1-2,5,14-16H2
InChIKeyPSTZZDYEGPTFKQ-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.90
Rot. Bonds9

About benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate

benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate (PubChem CID 169173909) has the molecular formula C22H23BrFNO2 and a molecular weight of 432.33 g/mol. Its IUPAC name is benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate
PubChem CID169173909
Molecular FormulaC22H23BrFNO2
Molecular Weight432.33 g/mol
Exact Mass431.09
IUPAC Namebenzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate
SMILESC=CCCN(C(=O)OCc1ccccc1)C(C=C)Cc1cccc(Br)c1F
InChIInChI=1S/C22H23BrFNO2/c1-3-5-14-25(22(26)27-16-17-10-7-6-8-11-17)19(4-2)15-18-12-9-13-20(23)21(18)24/h3-4,6-13,19H,1-2,5,14-16H2
InChIKeyPSTZZDYEGPTFKQ-UHFFFAOYSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate?
The IUPAC name of benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate (CID 169173909) is benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate.
What is the SMILES notation for benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate?
The canonical SMILES for benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate is C=CCCN(C(=O)OCc1ccccc1)C(C=C)Cc1cccc(Br)c1F.
What is the InChIKey of benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate?
The InChIKey is PSTZZDYEGPTFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO2/c1-3-5-14-25(22(26)27-16-17-10-7-6-8-11-17)19(4-2)15-18-12-9-13-20(23)21(18)24/h3-4,6-13,19H,1-2,5,14-16H2.
What are the key properties of benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate?
benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate has a molecular weight of 432.33 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate is sourced from PubChem (CID 169173909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).