1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate

C27H37FN2O4 — CID 177352398

IUPAC1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H37FN2O4/c1-4-6-8-10-18-29(19-11-9-7-5-2)27(31)34-21(3)25-20-23(14-17-26(25)30(32)33)22-12-15-24(28)16-13-22/h12-17,20-21H,4-11,18-19H2,1-3H3
InChIKeyGECHNXIPAIMMNM-UHFFFAOYSA-N
MW472.60 g/mol
LogP8.06
Rot. Bonds14

About 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate

1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate (PubChem CID 177352398) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
PubChem CID177352398
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H37FN2O4/c1-4-6-8-10-18-29(19-11-9-7-5-2)27(31)34-21(3)25-20-23(14-17-26(25)30(32)33)22-12-15-24(28)16-13-22/h12-17,20-21H,4-11,18-19H2,1-3H3
InChIKeyGECHNXIPAIMMNM-UHFFFAOYSA-N
XLogP8.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 58.06
H-Bond Donors ≤ 50
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

1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352415
1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352412
1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
CID 177352342
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
CID 177352300
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
3-(4-fluoro-2-nitrophenyl)-1-heptyl-1-methylurea
CID 23370111
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate?
The IUPAC name of 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate (CID 177352398) is 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate?
The canonical SMILES for 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate?
The InChIKey is GECHNXIPAIMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-4-6-8-10-18-29(19-11-9-7-5-2)27(31)34-21(3)25-20-23(14-17-26(25)30(32)33)22-12-15-24(28)16-13-22/h12-17,20-21H,4-11,18-19H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate?
1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate has a molecular weight of 472.60 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate is sourced from PubChem (CID 177352398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).