methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate

C27H24N2O6 — CID 53473073

IUPACmethyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/C(/N=C/c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H24N2O6/c1-33-25(30)21-8-4-18(5-9-21)16-28-24(20-12-14-23(15-13-20)27(32)35-3)29-17-19-6-10-22(11-7-19)26(31)34-2/h4-17,24H,1-3H3/b28-16+,29-17+
InChIKeyIDTAMGFHYYAJDR-LPHFKDDMSA-N
MW472.50 g/mol
LogP4.28
Rot. Bonds8

About methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate

methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate (PubChem CID 53473073) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
PubChem CID53473073
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Namemethyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/C(/N=C/c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H24N2O6/c1-33-25(30)21-8-4-18(5-9-21)16-28-24(20-12-14-23(15-13-20)27(32)35-3)29-17-19-6-10-22(11-7-19)26(31)34-2/h4-17,24H,1-3H3/b28-16+,29-17+
InChIKeyIDTAMGFHYYAJDR-LPHFKDDMSA-N
XLogP4.28
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-(dipyridin-2-ylmethyliminomethyl)benzoate
CID 101197781
methyl 4-[(Z)-[[2-[2-[(2Z)-2-[[4-[(R)-hydroxy(methoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxoethoxy]acetyl]hydrazinylidene]methyl]benzoate
CID 40879838
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511681
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate (CID 53473073) is methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/C(/N=C/c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate?
The InChIKey is IDTAMGFHYYAJDR-LPHFKDDMSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-33-25(30)21-8-4-18(5-9-21)16-28-24(20-12-14-23(15-13-20)27(32)35-3)29-17-19-6-10-22(11-7-19)26(31)34-2/h4-17,24H,1-3H3/b28-16+,29-17+.
What are the key properties of methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate?
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate has a molecular weight of 472.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate is sourced from PubChem (CID 53473073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).