ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate

C28H26N4O2 — CID 10003903

IUPACethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(C)cc2)ccc1C)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C28H26N4O2/c1-5-34-28(33)27(32-19-30-25-13-8-21(3)9-14-25)17-23-16-26(15-10-22(23)4)31-18-29-24-11-6-20(2)7-12-24/h6-17H,5H2,1-4H3/b27-17-
InChIKeyURJILEDOUQKHQJ-PKAZHMFMSA-N
MW450.54 g/mol
LogP7.16
Rot. Bonds7

About ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate

ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate (PubChem CID 10003903) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate
PubChem CID10003903
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Nameethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(C)cc2)ccc1C)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C28H26N4O2/c1-5-34-28(33)27(32-19-30-25-13-8-21(3)9-14-25)17-23-16-26(15-10-22(23)4)31-18-29-24-11-6-20(2)7-12-24/h6-17H,5H2,1-4H3/b27-17-
InChIKeyURJILEDOUQKHQJ-PKAZHMFMSA-N
XLogP7.16
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate (CID 10003903) is ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(C)cc2)ccc1C)N=C=Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate?
The InChIKey is URJILEDOUQKHQJ-PKAZHMFMSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-5-34-28(33)27(32-19-30-25-13-8-21(3)9-14-25)17-23-16-26(15-10-22(23)4)31-18-29-24-11-6-20(2)7-12-24/h6-17H,5H2,1-4H3/b27-17-.
What are the key properties of ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate?
ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate has a molecular weight of 450.54 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-methyl-5-[(4-methylphenyl)iminomethylideneamino]phenyl]-2-[(4-methylphenyl)iminomethylideneamino]prop-2-enoate is sourced from PubChem (CID 10003903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).