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

C19H19FN2O4 — CID 170494685

IUPACbenzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
SMILESCc1cc([N+](=O)[O-])c(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c1-14-11-18(22(24)25)17(20)12-16(14)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,21,23)
InChIKeyJKSUNASJSUAZHB-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.37
Rot. Bonds7

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

benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494685) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494685
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namebenzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
SMILESCc1cc([N+](=O)[O-])c(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c1-14-11-18(22(24)25)17(20)12-16(14)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,21,23)
InChIKeyJKSUNASJSUAZHB-UHFFFAOYSA-N
XLogP4.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.37
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494653
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate (CID 170494685) is benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate is Cc1cc([N+](=O)[O-])c(F)cc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is JKSUNASJSUAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-14-11-18(22(24)25)17(20)12-16(14)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13H2,1H3,(H,21,23).
What are the key properties of benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 358.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).