[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium

C18H17FNO6+ — CID 142880322

IUPAC[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium
SMILESCOC(=O)C(C(=O)[OH2+])C(Cc1ccc(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16FNO6/c1-26-18(23)16(17(21)22)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20(24)25/h2-8,10,14,16H,9H2,1H3,(H,21,22)/p+1
InChIKeyYDFCSFKKLSWZJB-UHFFFAOYSA-O
MW362.33 g/mol
LogP2.10
Rot. Bonds7

About [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium

[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium (PubChem CID 142880322) has the molecular formula C18H17FNO6+ and a molecular weight of 362.33 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium
PubChem CID142880322
Molecular FormulaC18H17FNO6+
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium
SMILESCOC(=O)C(C(=O)[OH2+])C(Cc1ccc(F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16FNO6/c1-26-18(23)16(17(21)22)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20(24)25/h2-8,10,14,16H,9H2,1H3,(H,21,22)/p+1
InChIKeyYDFCSFKKLSWZJB-UHFFFAOYSA-O
XLogP2.10
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
CID 63352830
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
CID 70115581

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium?
The IUPAC name of [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium (CID 142880322) is [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium.
What is the SMILES notation for [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium?
The canonical SMILES for [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium is COC(=O)C(C(=O)[OH2+])C(Cc1ccc(F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium?
The InChIKey is YDFCSFKKLSWZJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16FNO6/c1-26-18(23)16(17(21)22)14(11-5-3-2-4-6-11)9-12-7-8-13(19)10-15(12)20(24)25/h2-8,10,14,16H,9H2,1H3,(H,21,22)/p+1.
What are the key properties of [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium?
[4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium has a molecular weight of 362.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-nitrophenyl)-2-methoxycarbonyl-3-phenylbutanoyl]oxidanium is sourced from PubChem (CID 142880322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).