methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate

C43H35F3N2O4 — CID 122577802

IUPACmethyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
SMILESCO/C(=N\c1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(/N=C(\OC)c5ccccc5)cc4)cc3)C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-14-22-36(23-15-32)51-38-26-18-34(19-27-38)47-40(49-2)30-10-6-4-7-11-30)33-16-24-37(25-17-33)52-39-28-20-35(21-29-39)48-41(50-3)31-12-8-5-9-13-31/h4-29H,1-3H3/b47-40-,48-41-
InChIKeyLCPZSNOGSNGDPE-KOAQIILCSA-N
MW700.76 g/mol
LogP11.59
Rot. Bonds10

About methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate

methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate (PubChem CID 122577802) has the molecular formula C43H35F3N2O4 and a molecular weight of 700.76 g/mol. Its IUPAC name is methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
PubChem CID122577802
Molecular FormulaC43H35F3N2O4
Molecular Weight700.76 g/mol
Exact Mass700.25
IUPAC Namemethyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
SMILESCO/C(=N\c1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(/N=C(\OC)c5ccccc5)cc4)cc3)C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-14-22-36(23-15-32)51-38-26-18-34(19-27-38)47-40(49-2)30-10-6-4-7-11-30)33-16-24-37(25-17-33)52-39-28-20-35(21-29-39)48-41(50-3)31-12-8-5-9-13-31/h4-29H,1-3H3/b47-40-,48-41-
InChIKeyLCPZSNOGSNGDPE-KOAQIILCSA-N
XLogP11.59
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 511.59
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 methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The IUPAC name of methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate (CID 122577802) is methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate.
What is the SMILES notation for methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The canonical SMILES for methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate is CO/C(=N\c1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(/N=C(\OC)c5ccccc5)cc4)cc3)C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
The InChIKey is LCPZSNOGSNGDPE-KOAQIILCSA-N. The full InChI is InChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-14-22-36(23-15-32)51-38-26-18-34(19-27-38)47-40(49-2)30-10-6-4-7-11-30)33-16-24-37(25-17-33)52-39-28-20-35(21-29-39)48-41(50-3)31-12-8-5-9-13-31/h4-29H,1-3H3/b47-40-,48-41-.
What are the key properties of methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate?
methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate has a molecular weight of 700.76 g/mol, XLogP of 11.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[1,1,1-trifluoro-2-[4-[4-[[methoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate is sourced from PubChem (CID 122577802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).