ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate

C26H22N4O2 — CID 10432366

IUPACethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccccc2)ccc1C)N=C=Nc1ccccc1
InChIInChI=1S/C26H22N4O2/c1-3-32-26(31)25(30-19-28-23-12-8-5-9-13-23)17-21-16-24(15-14-20(21)2)29-18-27-22-10-6-4-7-11-22/h4-17H,3H2,1-2H3/b25-17-
InChIKeyIFXLVLWYXZWLDX-UQQQWYQISA-N
MW422.49 g/mol
LogP6.54
Rot. Bonds7

About ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate

ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate (PubChem CID 10432366) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate
PubChem CID10432366
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Nameethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccccc2)ccc1C)N=C=Nc1ccccc1
InChIInChI=1S/C26H22N4O2/c1-3-32-26(31)25(30-19-28-23-12-8-5-9-13-23)17-21-16-24(15-14-20(21)2)29-18-27-22-10-6-4-7-11-22/h4-17H,3H2,1-2H3/b25-17-
InChIKeyIFXLVLWYXZWLDX-UQQQWYQISA-N
XLogP6.54
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.54
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-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate (CID 10432366) is ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=C=Nc2ccccc2)ccc1C)N=C=Nc1ccccc1.
What is the InChIKey of ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate?
The InChIKey is IFXLVLWYXZWLDX-UQQQWYQISA-N. The full InChI is InChI=1S/C26H22N4O2/c1-3-32-26(31)25(30-19-28-23-12-8-5-9-13-23)17-21-16-24(15-14-20(21)2)29-18-27-22-10-6-4-7-11-22/h4-17H,3H2,1-2H3/b25-17-.
What are the key properties of ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate?
ethyl (Z)-3-[2-methyl-5-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate has a molecular weight of 422.49 g/mol, XLogP of 6.54, 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-(phenyliminomethylideneamino)phenyl]-2-(phenyliminomethylideneamino)prop-2-enoate is sourced from PubChem (CID 10432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).