ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate

C30H37N3O6 — CID 59138311

IUPACethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc([N+](=O)[O-])c(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C30H37N3O6/c1-5-7-10-26-31-30(17-8-9-18-30)27(34)32(26)20-21-11-13-22(14-12-21)23-15-16-24(33(36)37)25(19-23)39-29(3,4)28(35)38-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3
InChIKeyIYKOPCQCADJWIX-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.23
Rot. Bonds11

About ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate

ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate (PubChem CID 59138311) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate
PubChem CID59138311
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Nameethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc([N+](=O)[O-])c(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C30H37N3O6/c1-5-7-10-26-31-30(17-8-9-18-30)27(34)32(26)20-21-11-13-22(14-12-21)23-15-16-24(33(36)37)25(19-23)39-29(3,4)28(35)38-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3
InChIKeyIYKOPCQCADJWIX-UHFFFAOYSA-N
XLogP6.23
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate (CID 59138311) is ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc([N+](=O)[O-])c(OC(C)(C)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate?
The InChIKey is IYKOPCQCADJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-5-7-10-26-31-30(17-8-9-18-30)27(34)32(26)20-21-11-13-22(14-12-21)23-15-16-24(33(36)37)25(19-23)39-29(3,4)28(35)38-6-2/h11-16,19H,5-10,17-18,20H2,1-4H3.
What are the key properties of ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate?
ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate has a molecular weight of 535.64 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).