methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate

C21H19NO5 — CID 102389338

IUPACmethyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(CC(Oc1cccc2ccccc12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H19NO5/c1-26-21(23)18(22(24)25)14-20(16-9-3-2-4-10-16)27-19-13-7-11-15-8-5-6-12-17(15)19/h2-13,18,20H,14H2,1H3
InChIKeyDALLSUKAXLDBJM-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.17
Rot. Bonds7

About methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate

methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate (PubChem CID 102389338) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
PubChem CID102389338
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(CC(Oc1cccc2ccccc12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H19NO5/c1-26-21(23)18(22(24)25)14-20(16-9-3-2-4-10-16)27-19-13-7-11-15-8-5-6-12-17(15)19/h2-13,18,20H,14H2,1H3
InChIKeyDALLSUKAXLDBJM-UHFFFAOYSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
CID 102395776
1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine
CID 54238821
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
CID 88767587
methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
CID 25001016
N-benzhydryl-2-naphthalen-1-yloxybutanamide
CID 46763227
(2S)-2-naphthalen-1-yloxy-N-(2-nitrophenyl)propanamide
CID 7851042
2-hydroxy-3-naphthalen-1-yloxy-3-phenyl-N-propan-2-ylpropanamide
CID 13041345
2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57295193
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199

Frequently Asked Questions

What is the IUPAC name of methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate?
The IUPAC name of methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate (CID 102389338) is methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate.
What is the SMILES notation for methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate?
The canonical SMILES for methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate is COC(=O)C(CC(Oc1cccc2ccccc12)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate?
The InChIKey is DALLSUKAXLDBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-26-21(23)18(22(24)25)14-20(16-9-3-2-4-10-16)27-19-13-7-11-15-8-5-6-12-17(15)19/h2-13,18,20H,14H2,1H3.
What are the key properties of methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate?
methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate has a molecular weight of 365.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate is sourced from PubChem (CID 102389338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).