1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine

C41H50N2O3 — CID 73350735

IUPAC1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine
SMILESCCCCCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCCCCCC)c(OC)c4)cc3)cc2)cc1CC
InChIInChI=1S/C41H50N2O3/c1-5-8-10-12-26-45-39-24-14-32(28-34(39)7-3)30-42-37-20-16-35(17-21-37)36-18-22-38(23-19-36)43-31-33-15-25-40(41(29-33)44-4)46-27-13-11-9-6-2/h14-25,28-31H,5-13,26-27H2,1-4H3/b42-30+,43-31+
InChIKeyBHADIQCREHWJHE-ILJYWFEWSA-N
MW618.86 g/mol
LogP11.34
Rot. Bonds19

About 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine

1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine (PubChem CID 73350735) has the molecular formula C41H50N2O3 and a molecular weight of 618.86 g/mol. Its IUPAC name is 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine
PubChem CID73350735
Molecular FormulaC41H50N2O3
Molecular Weight618.86 g/mol
Exact Mass618.38
IUPAC Name1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine
SMILESCCCCCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCCCCCC)c(OC)c4)cc3)cc2)cc1CC
InChIInChI=1S/C41H50N2O3/c1-5-8-10-12-26-45-39-24-14-32(28-34(39)7-3)30-42-37-20-16-35(17-21-37)36-18-22-38(23-19-36)43-31-33-15-25-40(41(29-33)44-4)46-27-13-11-9-6-2/h14-25,28-31H,5-13,26-27H2,1-4H3/b42-30+,43-31+
InChIKeyBHADIQCREHWJHE-ILJYWFEWSA-N
XLogP11.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine?
The IUPAC name of 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine (CID 73350735) is 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine.
What is the SMILES notation for 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine?
The canonical SMILES for 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine is CCCCCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCCCCCC)c(OC)c4)cc3)cc2)cc1CC.
What is the InChIKey of 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine?
The InChIKey is BHADIQCREHWJHE-ILJYWFEWSA-N. The full InChI is InChI=1S/C41H50N2O3/c1-5-8-10-12-26-45-39-24-14-32(28-34(39)7-3)30-42-37-20-16-35(17-21-37)36-18-22-38(23-19-36)43-31-33-15-25-40(41(29-33)44-4)46-27-13-11-9-6-2/h14-25,28-31H,5-13,26-27H2,1-4H3/b42-30+,43-31+.
What are the key properties of 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine?
1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine has a molecular weight of 618.86 g/mol, XLogP of 11.34, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-hexoxyphenyl)-N-[4-[4-[(4-hexoxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]methanimine is sourced from PubChem (CID 73350735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).