benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate

C18H17FN2O4 — CID 170494455

IUPACbenzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])ccc1F)OCc1ccccc1
InChIInChI=1S/C18H17FN2O4/c19-17-10-9-16(21(23)24)12-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22)
InChIKeySAYBSZVWXSMCOD-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.06
Rot. Bonds7

About benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate

benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494455) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494455
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namebenzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])ccc1F)OCc1ccccc1
InChIInChI=1S/C18H17FN2O4/c19-17-10-9-16(21(23)24)12-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22)
InChIKeySAYBSZVWXSMCOD-UHFFFAOYSA-N
XLogP4.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate (CID 170494455) is benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc([N+](=O)[O-])ccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is SAYBSZVWXSMCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c19-17-10-9-16(21(23)24)12-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22).
What are the key properties of benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 344.34 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).