[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

C26H24N2O6 — CID 23738973

IUPAC[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O6/c1-30-24-14-18(16-27-20-4-6-21(7-5-20)28-10-12-31-13-11-28)2-8-23(24)34-26(29)19-3-9-22-25(15-19)33-17-32-22/h2-9,14-16H,10-13,17H2,1H3/b27-16+
InChIKeyNKSSCNXWBPPGPP-JVWAILMASA-N
MW460.49 g/mol
LogP4.23
Rot. Bonds6

About [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 23738973) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID23738973
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O6/c1-30-24-14-18(16-27-20-4-6-21(7-5-20)28-10-12-31-13-11-28)2-8-23(24)34-26(29)19-3-9-22-25(15-19)33-17-32-22/h2-9,14-16H,10-13,17H2,1H3/b27-16+
InChIKeyNKSSCNXWBPPGPP-JVWAILMASA-N
XLogP4.23
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 2-chlorobenzoate
CID 1124788
[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 6961191
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 1276317
[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
1-(3-ethoxy-4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 23853870
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
methyl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]benzoate
CID 126245259
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 3543580
1-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1275998
2-iodo-6-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenol
CID 137125019

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 23738973) is [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is NKSSCNXWBPPGPP-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N2O6/c1-30-24-14-18(16-27-20-4-6-21(7-5-20)28-10-12-31-13-11-28)2-8-23(24)34-26(29)19-3-9-22-25(15-19)33-17-32-22/h2-9,14-16H,10-13,17H2,1H3/b27-16+.
What are the key properties of [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 23738973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).