methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate

C24H25N3O5 — CID 5094602

IUPACmethyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=NN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c1-31-21(28)19-9-5-18(6-10-19)16-32-20-11-7-17(8-12-20)15-25-27-22(29)24(26-23(27)30)13-3-2-4-14-24/h5-12,15H,2-4,13-14,16H2,1H3,(H,26,30)
InChIKeyJDSCMSGKCXREJA-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate (PubChem CID 5094602) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate
PubChem CID5094602
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namemethyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=NN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIInChI=1S/C24H25N3O5/c1-31-21(28)19-9-5-18(6-10-19)16-32-20-11-7-17(8-12-20)15-25-27-22(29)24(26-23(27)30)13-3-2-4-14-24/h5-12,15H,2-4,13-14,16H2,1H3,(H,26,30)
InChIKeyJDSCMSGKCXREJA-UHFFFAOYSA-N
XLogP3.64
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate
CID 2643535
methyl 4-[[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]phenoxy]methyl]benzoate
CID 9024504
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135719914
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177
3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2643541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate (CID 5094602) is methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=NN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate?
The InChIKey is JDSCMSGKCXREJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-21(28)19-9-5-18(6-10-19)16-32-20-11-7-17(8-12-20)15-25-27-22(29)24(26-23(27)30)13-3-2-4-14-24/h5-12,15H,2-4,13-14,16H2,1H3,(H,26,30).
What are the key properties of methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5094602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).