[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate

C19H18F3NO4 — CID 102381322

IUPAC[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18F3NO4/c1-13(15-5-9-17(10-6-15)23(25)26)12-27-18(24)11-4-14-2-7-16(8-3-14)19(20,21)22/h2-3,5-10,13H,4,11-12H2,1H3/t13-/m1/s1
InChIKeyWLDGHURNFVPEPL-CYBMUJFWSA-N
MW381.35 g/mol
LogP4.89
Rot. Bonds7

About [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate

[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 102381322) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID102381322
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18F3NO4/c1-13(15-5-9-17(10-6-15)23(25)26)12-27-18(24)11-4-14-2-7-16(8-3-14)19(20,21)22/h2-3,5-10,13H,4,11-12H2,1H3/t13-/m1/s1
InChIKeyWLDGHURNFVPEPL-CYBMUJFWSA-N
XLogP4.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
CID 175060569
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
3-(4-nitrophenyl)propanoate
CID 6923582
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
CID 4702443
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate (CID 102381322) is [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate is C[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WLDGHURNFVPEPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-13(15-5-9-17(10-6-15)23(25)26)12-27-18(24)11-4-14-2-7-16(8-3-14)19(20,21)22/h2-3,5-10,13H,4,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 381.35 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 102381322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).