[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate

C20H23NO7 — CID 58083689

IUPAC[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc(C(C)C(=O)OCC(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C20H23NO7/c1-14-5-6-18-12-16(7-8-17(18)11-14)15(2)20(23)27-13-19(22)26-9-3-4-10-28-21(24)25/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3
InChIKeyJDRWPIHWVVQEBG-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.33
Rot. Bonds10

About [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 58083689) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID58083689
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc(C(C)C(=O)OCC(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C20H23NO7/c1-14-5-6-18-12-16(7-8-17(18)11-14)15(2)20(23)27-13-19(22)26-9-3-4-10-28-21(24)25/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3
InChIKeyJDRWPIHWVVQEBG-UHFFFAOYSA-N
XLogP3.33
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
CID 58492945
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 11756283
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate (CID 58083689) is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate is Cc1ccc2cc(C(C)C(=O)OCC(=O)OCCCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is JDRWPIHWVVQEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-14-5-6-18-12-16(7-8-17(18)11-14)15(2)20(23)27-13-19(22)26-9-3-4-10-28-21(24)25/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3.
What are the key properties of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate?
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 389.40 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 58083689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).