[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate

C22H21NO6 — CID 143021689

IUPAC[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3cccc(CO[N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C22H21NO6/c1-15(18-6-7-20-12-21(27-2)9-8-19(20)11-18)22(24)28-13-16-4-3-5-17(10-16)14-29-23(25)26/h3-12,15H,13-14H2,1-2H3
InChIKeyWPILWFZORSOXLR-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.40
Rot. Bonds8

About [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate

[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 143021689) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID143021689
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3cccc(CO[N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C22H21NO6/c1-15(18-6-7-20-12-21(27-2)9-8-19(20)11-18)22(24)28-13-16-4-3-5-17(10-16)14-29-23(25)26/h3-12,15H,13-14H2,1-2H3
InChIKeyWPILWFZORSOXLR-UHFFFAOYSA-N
XLogP4.40
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.40
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

2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
CID 10365904
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
[(2E,4E)-hexa-2,4-dienyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10425510
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate (CID 143021689) is [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OCc3cccc(CO[N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is WPILWFZORSOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-15(18-6-7-20-12-21(27-2)9-8-19(20)11-18)22(24)28-13-16-4-3-5-17(10-16)14-29-23(25)26/h3-12,15H,13-14H2,1-2H3.
What are the key properties of [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 395.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 143021689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).