4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline

C45H45N3O4 — CID 59899741

IUPAC4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline
SMILESC(=NN(c1ccccc1)c1ccc(OCC23CCCC2O3)cc1)c1ccc(N(c2ccccc2)c2ccc(CCOCC34CCCC3O4)cc2)cc1
InChIInChI=1S/C45H45N3O4/c1-3-9-36(10-4-1)47(37-19-15-34(16-20-37)27-30-49-32-44-28-7-13-42(44)51-44)38-21-17-35(18-22-38)31-46-48(39-11-5-2-6-12-39)40-23-25-41(26-24-40)50-33-45-29-8-14-43(45)52-45/h1-6,9-12,15-26,31,42-43H,7-8,13-14,27-30,32-33H2
InChIKeySCBZJLPIBCALEJ-UHFFFAOYSA-N
MW691.87 g/mol
LogP9.91
Rot. Bonds15

About 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline

4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline (PubChem CID 59899741) has the molecular formula C45H45N3O4 and a molecular weight of 691.87 g/mol. Its IUPAC name is 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline
PubChem CID59899741
Molecular FormulaC45H45N3O4
Molecular Weight691.87 g/mol
Exact Mass691.34
IUPAC Name4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline
SMILESC(=NN(c1ccccc1)c1ccc(OCC23CCCC2O3)cc1)c1ccc(N(c2ccccc2)c2ccc(CCOCC34CCCC3O4)cc2)cc1
InChIInChI=1S/C45H45N3O4/c1-3-9-36(10-4-1)47(37-19-15-34(16-20-37)27-30-49-32-44-28-7-13-42(44)51-44)38-21-17-35(18-22-38)31-46-48(39-11-5-2-6-12-39)40-23-25-41(26-24-40)50-33-45-29-8-14-43(45)52-45/h1-6,9-12,15-26,31,42-43H,7-8,13-14,27-30,32-33H2
InChIKeySCBZJLPIBCALEJ-UHFFFAOYSA-N
XLogP9.91
TPSA62.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline (CID 59899741) is 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline is C(=NN(c1ccccc1)c1ccc(OCC23CCCC2O3)cc1)c1ccc(N(c2ccccc2)c2ccc(CCOCC34CCCC3O4)cc2)cc1.
What is the InChIKey of 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline?
The InChIKey is SCBZJLPIBCALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O4/c1-3-9-36(10-4-1)47(37-19-15-34(16-20-37)27-30-49-32-44-28-7-13-42(44)51-44)38-21-17-35(18-22-38)31-46-48(39-11-5-2-6-12-39)40-23-25-41(26-24-40)50-33-45-29-8-14-43(45)52-45/h1-6,9-12,15-26,31,42-43H,7-8,13-14,27-30,32-33H2.
What are the key properties of 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline?
4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline has a molecular weight of 691.87 g/mol, XLogP of 9.91, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)ethyl]-N-[4-[[[4-(6-oxabicyclo[3.1.0]hexan-1-ylmethoxy)phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 59899741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).