[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate

C31H38FNO2 — CID 46939170

IUPAC[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
SMILESCCCCCC[C@@H](CCCc1ccc(F)cc1)COC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H38FNO2/c1-2-3-4-7-15-28(17-12-16-26-20-22-29(32)23-21-26)25-35-31(34)33(30-18-10-6-11-19-30)24-27-13-8-5-9-14-27/h5-6,8-11,13-14,18-23,28H,2-4,7,12,15-17,24-25H2,1H3/t28-/m0/s1
InChIKeyBNFUHIYQPUDQIC-NDEPHWFRSA-N
MW475.65 g/mol
LogP8.58
Rot. Bonds14

About [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate

[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate (PubChem CID 46939170) has the molecular formula C31H38FNO2 and a molecular weight of 475.65 g/mol. Its IUPAC name is [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
PubChem CID46939170
Molecular FormulaC31H38FNO2
Molecular Weight475.65 g/mol
Exact Mass475.29
IUPAC Name[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
SMILESCCCCCC[C@@H](CCCc1ccc(F)cc1)COC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H38FNO2/c1-2-3-4-7-15-28(17-12-16-26-20-22-29(32)23-21-26)25-35-31(34)33(30-18-10-6-11-19-30)24-27-13-8-5-9-14-27/h5-6,8-11,13-14,18-23,28H,2-4,7,12,15-17,24-25H2,1H3/t28-/m0/s1
InChIKeyBNFUHIYQPUDQIC-NDEPHWFRSA-N
XLogP8.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
2-ethylheptyl N-benzyl-N-thiophen-2-ylcarbamate
CID 143124562
[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate
CID 102044079
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
N-benzyl-N-(4-octylphenyl)prop-2-enamide
CID 156703845
3-phenylpropyl 2-heptylundecanoate
CID 129279131
4-phenylbutyl 2-heptylundecanoate
CID 129279311
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate (CID 46939170) is [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate is CCCCCC[C@@H](CCCc1ccc(F)cc1)COC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate?
The InChIKey is BNFUHIYQPUDQIC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38FNO2/c1-2-3-4-7-15-28(17-12-16-26-20-22-29(32)23-21-26)25-35-31(34)33(30-18-10-6-11-19-30)24-27-13-8-5-9-14-27/h5-6,8-11,13-14,18-23,28H,2-4,7,12,15-17,24-25H2,1H3/t28-/m0/s1.
What are the key properties of [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate?
[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate has a molecular weight of 475.65 g/mol, XLogP of 8.58, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 46939170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).