methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate

C32H28N2O4 — CID 2642368

IUPACmethyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(C(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N2O4/c1-37-31(35)27-13-5-25(6-14-27)21-33-29-17-9-23(10-18-29)3-4-24-11-19-30(20-12-24)34-22-26-7-15-28(16-8-26)32(36)38-2/h5-22H,3-4H2,1-2H3/b33-21+,34-22+
InChIKeyXFJWHDQEAXHQES-WXGDAXOSSA-N
MW504.59 g/mol
LogP6.55
Rot. Bonds9

About methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate

methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate (PubChem CID 2642368) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
PubChem CID2642368
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Namemethyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(C(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N2O4/c1-37-31(35)27-13-5-25(6-14-27)21-33-29-17-9-23(10-18-29)3-4-24-11-19-30(20-12-24)34-22-26-7-15-28(16-8-26)32(36)38-2/h5-22H,3-4H2,1-2H3/b33-21+,34-22+
InChIKeyXFJWHDQEAXHQES-WXGDAXOSSA-N
XLogP6.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate with MolForge

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Related Compounds

methane;methyl formate;methyl 4-[(4-methylphenyl)iminomethyl]benzoate
CID 160768273
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
CID 100918052
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
CID 3098637
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate (CID 2642368) is methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(C(=O)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate?
The InChIKey is XFJWHDQEAXHQES-WXGDAXOSSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-37-31(35)27-13-5-25(6-14-27)21-33-29-17-9-23(10-18-29)3-4-24-11-19-30(20-12-24)34-22-26-7-15-28(16-8-26)32(36)38-2/h5-22H,3-4H2,1-2H3/b33-21+,34-22+.
What are the key properties of methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate?
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate is sourced from PubChem (CID 2642368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).