methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate

C26H24N2O4 — CID 134959377

IUPACmethyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccc(C/N=C/c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)23-11-7-21(8-12-23)17-27-15-19-3-5-20(6-4-19)16-28-18-22-9-13-24(14-10-22)26(30)32-2/h3-14,17-18H,15-16H2,1-2H3/b27-17+,28-18+
InChIKeyGNNYEKYOVCCVPQ-XUIWWLCJSA-N
MW428.49 g/mol
LogP4.50
Rot. Bonds8

About methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate

methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate (PubChem CID 134959377) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
PubChem CID134959377
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namemethyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccc(C/N=C/c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)23-11-7-21(8-12-23)17-27-15-19-3-5-20(6-4-19)16-28-18-22-9-13-24(14-10-22)26(30)32-2/h3-14,17-18H,15-16H2,1-2H3/b27-17+,28-18+
InChIKeyGNNYEKYOVCCVPQ-XUIWWLCJSA-N
XLogP4.50
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol
CID 23065101
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate?
The IUPAC name of methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate (CID 134959377) is methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate is COC(=O)c1ccc(/C=N/Cc2ccc(C/N=C/c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate?
The InChIKey is GNNYEKYOVCCVPQ-XUIWWLCJSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-25(29)23-11-7-21(8-12-23)17-27-15-19-3-5-20(6-4-19)16-28-18-22-9-13-24(14-10-22)26(30)32-2/h3-14,17-18H,15-16H2,1-2H3/b27-17+,28-18+.
What are the key properties of methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate?
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate has a molecular weight of 428.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate is sourced from PubChem (CID 134959377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).