1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine

C48H56N2O4 — CID 5017131

IUPAC1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(Oc3cccc(Oc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C48H56N2O4/c1-3-5-7-9-11-13-34-51-43-26-18-39(19-27-43)37-49-41-22-30-45(31-23-41)53-47-16-15-17-48(36-47)54-46-32-24-42(25-33-46)50-38-40-20-28-44(29-21-40)52-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b49-37+,50-38+
InChIKeyDRRPIXVZORCMFT-RLJCTPROSA-N
MW724.99 g/mol
LogP14.25
Rot. Bonds24

About 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine

1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine (PubChem CID 5017131) has the molecular formula C48H56N2O4 and a molecular weight of 724.99 g/mol. Its IUPAC name is 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine
PubChem CID5017131
Molecular FormulaC48H56N2O4
Molecular Weight724.99 g/mol
Exact Mass724.42
IUPAC Name1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(Oc3cccc(Oc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C48H56N2O4/c1-3-5-7-9-11-13-34-51-43-26-18-39(19-27-43)37-49-41-22-30-45(31-23-41)53-47-16-15-17-48(36-47)54-46-32-24-42(25-33-46)50-38-40-20-28-44(29-21-40)52-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b49-37+,50-38+
InChIKeyDRRPIXVZORCMFT-RLJCTPROSA-N
XLogP14.25
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine?
The IUPAC name of 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine (CID 5017131) is 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine.
What is the SMILES notation for 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine?
The canonical SMILES for 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine is CCCCCCCCOc1ccc(/C=N/c2ccc(Oc3cccc(Oc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine?
The InChIKey is DRRPIXVZORCMFT-RLJCTPROSA-N. The full InChI is InChI=1S/C48H56N2O4/c1-3-5-7-9-11-13-34-51-43-26-18-39(19-27-43)37-49-41-22-30-45(31-23-41)53-47-16-15-17-48(36-47)54-46-32-24-42(25-33-46)50-38-40-20-28-44(29-21-40)52-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b49-37+,50-38+.
What are the key properties of 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine?
1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine has a molecular weight of 724.99 g/mol, XLogP of 14.25, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octoxyphenyl)-N-[4-[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]phenoxy]phenyl]methanimine is sourced from PubChem (CID 5017131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).