6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione

C21H28N2O8 — CID 139782175

IUPAC6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
SMILESCCCCCN1CCC(CCOc2ccc([N+](=O)[O-])cc2)C(OC)C12OC(=O)C(=O)O2
InChIInChI=1S/C21H28N2O8/c1-3-4-5-12-22-13-10-15(18(28-2)21(22)30-19(24)20(25)31-21)11-14-29-17-8-6-16(7-9-17)23(26)27/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyPUVYOZUIPWFQIZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.64
Rot. Bonds10

About 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione

6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione (PubChem CID 139782175) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione.

Molecular Properties

Compound Name6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
PubChem CID139782175
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
SMILESCCCCCN1CCC(CCOc2ccc([N+](=O)[O-])cc2)C(OC)C12OC(=O)C(=O)O2
InChIInChI=1S/C21H28N2O8/c1-3-4-5-12-22-13-10-15(18(28-2)21(22)30-19(24)20(25)31-21)11-14-29-17-8-6-16(7-9-17)23(26)27/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyPUVYOZUIPWFQIZ-UHFFFAOYSA-N
XLogP2.64
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine
CID 18394732
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 19863415
1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
CID 122133037
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-butyl-2-(4-nitrophenoxy)piperidine
CID 68967986
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?
The IUPAC name of 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione (CID 139782175) is 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione.
What is the SMILES notation for 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?
The canonical SMILES for 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione is CCCCCN1CCC(CCOc2ccc([N+](=O)[O-])cc2)C(OC)C12OC(=O)C(=O)O2.
What is the InChIKey of 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?
The InChIKey is PUVYOZUIPWFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-3-4-5-12-22-13-10-15(18(28-2)21(22)30-19(24)20(25)31-21)11-14-29-17-8-6-16(7-9-17)23(26)27/h6-9,15,18H,3-5,10-14H2,1-2H3.
What are the key properties of 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione?
6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione has a molecular weight of 436.46 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[2-(4-nitrophenoxy)ethyl]-10-pentyl-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione is sourced from PubChem (CID 139782175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).