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

C38H52N2O4 — CID 102253343

IUPAC1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C38H52N2O4/c1-5-7-9-11-13-15-25-43-35-23-17-31(27-37(35)41-3)29-39-33-19-21-34(22-20-33)40-30-32-18-24-36(38(28-32)42-4)44-26-16-14-12-10-8-6-2/h17-24,27-30H,5-16,25-26H2,1-4H3/b39-29+,40-30+
InChIKeyVRDNKQOACVYGIT-NXRKLTDKSA-N
MW600.84 g/mol
LogP10.68
Rot. Bonds22

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

1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine (PubChem CID 102253343) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine.

Molecular Properties

Compound Name1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
PubChem CID102253343
Molecular FormulaC38H52N2O4
Molecular Weight600.84 g/mol
Exact Mass600.39
IUPAC Name1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C38H52N2O4/c1-5-7-9-11-13-15-25-43-35-23-17-31(27-37(35)41-3)29-39-33-19-21-34(22-20-33)40-30-32-18-24-36(38(28-32)42-4)44-26-16-14-12-10-8-6-2/h17-24,27-30H,5-16,25-26H2,1-4H3/b39-29+,40-30+
InChIKeyVRDNKQOACVYGIT-NXRKLTDKSA-N
XLogP10.68
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 510.68
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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Related Compounds

1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
CID 100962289
N-[(3-hexoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 20986617
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
CID 102392596

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine?
The IUPAC name of 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine (CID 102253343) is 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine.
What is the SMILES notation for 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine?
The canonical SMILES for 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine is CCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine?
The InChIKey is VRDNKQOACVYGIT-NXRKLTDKSA-N. The full InChI is InChI=1S/C38H52N2O4/c1-5-7-9-11-13-15-25-43-35-23-17-31(27-37(35)41-3)29-39-33-19-21-34(22-20-33)40-30-32-18-24-36(38(28-32)42-4)44-26-16-14-12-10-8-6-2/h17-24,27-30H,5-16,25-26H2,1-4H3/b39-29+,40-30+.
What are the key properties of 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine?
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine has a molecular weight of 600.84 g/mol, XLogP of 10.68, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine is sourced from PubChem (CID 102253343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).