benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate

C21H22FNO3 — CID 71620018

IUPACbenzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate
SMILESCCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-2-3-9-19(24)14-20(17-10-12-18(22)13-11-17)23-21(25)26-15-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9,15H2,1H3,(H,23,25)/b20-14-
InChIKeyLNOAOQTZZRHVNI-ZHZULCJRSA-N
MW355.41 g/mol
LogP4.85
Rot. Bonds8

About benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate

benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate (PubChem CID 71620018) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate
PubChem CID71620018
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namebenzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate
SMILESCCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-2-3-9-19(24)14-20(17-10-12-18(22)13-11-17)23-21(25)26-15-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9,15H2,1H3,(H,23,25)/b20-14-
InChIKeyLNOAOQTZZRHVNI-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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Related Compounds

ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 44471657
benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
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benzyl N-(1-phenylethenyl)carbamate
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benzyl N-[(Z)-1-phenylbut-1-enyl]carbamate
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benzyl N-(2-fluorobenzoyl)carbamate
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benzyl N-[(2S)-1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate
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benzyl N-[1-(4-fluorophenyl)-3-oxo-2-phenylbutan-2-yl]carbamate
CID 58510319
[1-(4-Fluoro-phenyl)-4-oxo-cyclohexyl]-carbamic acid benzyl ester
CID 59226032
Benzyl 6-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 67513920
3-(2,5-Difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 69131840
benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate
CID 143317395
methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 164523255

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The IUPAC name of benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate (CID 71620018) is benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The canonical SMILES for benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate is CCCCC(=O)/C=C(\NC(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate?
The InChIKey is LNOAOQTZZRHVNI-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-2-3-9-19(24)14-20(17-10-12-18(22)13-11-17)23-21(25)26-15-16-7-5-4-6-8-16/h4-8,10-14H,2-3,9,15H2,1H3,(H,23,25)/b20-14-.
What are the key properties of benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate?
benzyl N-[(Z)-1-(4-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-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate is sourced from PubChem (CID 71620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).