methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate

C18H19NO6 — CID 102389342

IUPACmethyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@@H](Oc1ccccc1OC)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO6/c1-23-15-10-6-7-11-16(15)25-17(13-8-4-3-5-9-13)12-14(19(21)22)18(20)24-2/h3-11,14,17H,12H2,1-2H3/t14?,17-/m1/s1
InChIKeyMFFMBWGABQYCGT-FBMWCMRBSA-N
MW345.35 g/mol
LogP3.02
Rot. Bonds8

About methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate

methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate (PubChem CID 102389342) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
PubChem CID102389342
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@@H](Oc1ccccc1OC)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO6/c1-23-15-10-6-7-11-16(15)25-17(13-8-4-3-5-9-13)12-14(19(21)22)18(20)24-2/h3-11,14,17H,12H2,1-2H3/t14?,17-/m1/s1
InChIKeyMFFMBWGABQYCGT-FBMWCMRBSA-N
XLogP3.02
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
CID 102395776
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
methyl (2S,3S)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate;methyl (2R,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-phenylpropanoate
CID 139158753
1-methoxy-2-[(1R)-2-methoxy-1-phenylethoxy]benzene
CID 139888612
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
CID 25001016
bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
CID 88767587
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57295193
2-Hydroxy-3-phenyl-3-(2-methoxy-phenoxy)-1-nitropropene sodium salt
CID 70579319
2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57168182

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate?
The IUPAC name of methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate (CID 102389342) is methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate.
What is the SMILES notation for methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate?
The canonical SMILES for methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate is COC(=O)C(C[C@@H](Oc1ccccc1OC)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate?
The InChIKey is MFFMBWGABQYCGT-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-15-10-6-7-11-16(15)25-17(13-8-4-3-5-9-13)12-14(19(21)22)18(20)24-2/h3-11,14,17H,12H2,1-2H3/t14?,17-/m1/s1.
What are the key properties of methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate?
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate has a molecular weight of 345.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate is sourced from PubChem (CID 102389342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).