benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate

C21H22FNO3 — CID 71620201

IUPACbenzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
SMILESCCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-2-3-11-17(24)14-20(18-12-7-8-13-19(18)22)23-21(25)26-15-16-9-5-4-6-10-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,23,25)/b20-14-
InChIKeyCGHIELNHGBHBKL-ZHZULCJRSA-N
MW355.41 g/mol
LogP4.85
Rot. Bonds8

About benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate

benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate (PubChem CID 71620201) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
PubChem CID71620201
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namebenzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
SMILESCCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H22FNO3/c1-2-3-11-17(24)14-20(18-12-7-8-13-19(18)22)23-21(25)26-15-16-9-5-4-6-10-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,23,25)/b20-14-
InChIKeyCGHIELNHGBHBKL-ZHZULCJRSA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The IUPAC name of benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate (CID 71620201) is benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The canonical SMILES for benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate is CCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccccc1F.
What is the InChIKey of benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The InChIKey is CGHIELNHGBHBKL-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-2-3-11-17(24)14-20(18-12-7-8-13-19(18)22)23-21(25)26-15-16-9-5-4-6-10-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,23,25)/b20-14-.
What are the key properties of benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate?
benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate has a molecular weight of 355.41 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate is sourced from PubChem (CID 71620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).