[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate

C48H34N2O4 — CID 118316888

IUPAC[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate
SMILESO=C(Oc1ccc(C(=C=Nc2ccccc2)c2ccccc2)cc1)c1ccc(OCOc2ccc(C(=C=Nc3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C48H34N2O4/c51-48(54-45-31-23-39(24-32-45)47(37-15-7-2-8-16-37)34-50-42-19-11-4-12-20-42)40-25-29-44(30-26-40)53-35-52-43-27-21-38(22-28-43)46(36-13-5-1-6-14-36)33-49-41-17-9-3-10-18-41/h1-32H,35H2
InChIKeyOFZKFZCWFLJVDA-UHFFFAOYSA-N
MW702.81 g/mol
LogP11.19
Rot. Bonds12

About [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate

[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate (PubChem CID 118316888) has the molecular formula C48H34N2O4 and a molecular weight of 702.81 g/mol. Its IUPAC name is [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate.

Molecular Properties

Compound Name[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate
PubChem CID118316888
Molecular FormulaC48H34N2O4
Molecular Weight702.81 g/mol
Exact Mass702.25
IUPAC Name[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate
SMILESO=C(Oc1ccc(C(=C=Nc2ccccc2)c2ccccc2)cc1)c1ccc(OCOc2ccc(C(=C=Nc3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C48H34N2O4/c51-48(54-45-31-23-39(24-32-45)47(37-15-7-2-8-16-37)34-50-42-19-11-4-12-20-42)40-25-29-44(30-26-40)53-35-52-43-27-21-38(22-28-43)46(36-13-5-1-6-14-36)33-49-41-17-9-3-10-18-41/h1-32H,35H2
InChIKeyOFZKFZCWFLJVDA-UHFFFAOYSA-N
XLogP11.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
CID 18504661
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791

Frequently Asked Questions

What is the IUPAC name of [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate?
The IUPAC name of [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate (CID 118316888) is [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate.
What is the SMILES notation for [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate?
The canonical SMILES for [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate is O=C(Oc1ccc(C(=C=Nc2ccccc2)c2ccccc2)cc1)c1ccc(OCOc2ccc(C(=C=Nc3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate?
The InChIKey is OFZKFZCWFLJVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O4/c51-48(54-45-31-23-39(24-32-45)47(37-15-7-2-8-16-37)34-50-42-19-11-4-12-20-42)40-25-29-44(30-26-40)53-35-52-43-27-21-38(22-28-43)46(36-13-5-1-6-14-36)33-49-41-17-9-3-10-18-41/h1-32H,35H2.
What are the key properties of [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate?
[4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate has a molecular weight of 702.81 g/mol, XLogP of 11.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenyl-2-phenyliminoethenyl)phenyl] 4-[[4-(1-phenyl-2-phenyliminoethenyl)phenoxy]methoxy]benzoate is sourced from PubChem (CID 118316888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).