ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate

C45H42N2O4 — CID 122365396

IUPACethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
SMILESCCO/C(=N\c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\OCC)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c1-5-48-43(33-13-9-7-10-14-33)46-37-21-29-41(30-22-37)50-39-25-17-35(18-26-39)45(3,4)36-19-27-40(28-20-36)51-42-31-23-38(24-32-42)47-44(49-6-2)34-15-11-8-12-16-34/h7-32H,5-6H2,1-4H3/b46-43-,47-44-
InChIKeyIESFPJNQCKEAKH-ACPYOCRUSA-N
MW674.84 g/mol
LogP11.83
Rot. Bonds12

About ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate

ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate (PubChem CID 122365396) has the molecular formula C45H42N2O4 and a molecular weight of 674.84 g/mol. Its IUPAC name is ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
PubChem CID122365396
Molecular FormulaC45H42N2O4
Molecular Weight674.84 g/mol
Exact Mass674.31
IUPAC Nameethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
SMILESCCO/C(=N\c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\OCC)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C45H42N2O4/c1-5-48-43(33-13-9-7-10-14-33)46-37-21-29-41(30-22-37)50-39-25-17-35(18-26-39)45(3,4)36-19-27-40(28-20-36)51-42-31-23-38(24-32-42)47-44(49-6-2)34-15-11-8-12-16-34/h7-32H,5-6H2,1-4H3/b46-43-,47-44-
InChIKeyIESFPJNQCKEAKH-ACPYOCRUSA-N
XLogP11.83
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The IUPAC name of ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate (CID 122365396) is ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate.
What is the SMILES notation for ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The canonical SMILES for ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate is CCO/C(=N\c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\OCC)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The InChIKey is IESFPJNQCKEAKH-ACPYOCRUSA-N. The full InChI is InChI=1S/C45H42N2O4/c1-5-48-43(33-13-9-7-10-14-33)46-37-21-29-41(30-22-37)50-39-25-17-35(18-26-39)45(3,4)36-19-27-40(28-20-36)51-42-31-23-38(24-32-42)47-44(49-6-2)34-15-11-8-12-16-34/h7-32H,5-6H2,1-4H3/b46-43-,47-44-.
What are the key properties of ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate has a molecular weight of 674.84 g/mol, XLogP of 11.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate is sourced from PubChem (CID 122365396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).