4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C54H60N2O8 — CID 102509588

IUPAC4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCOC1(COCCCOCc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(COCCCOCC6(OC)COC6)cc5)cc4)cc3)cc2)COC1
InChIInChI=1S/C54H60N2O8/c1-57-53(39-63-40-53)37-61-33-9-31-59-35-43-15-23-49(24-16-43)55(47-11-5-3-6-12-47)51-27-19-45(20-28-51)46-21-29-52(30-22-46)56(48-13-7-4-8-14-48)50-25-17-44(18-26-50)36-60-32-10-34-62-38-54(58-2)41-64-42-54/h3-8,11-30H,9-10,31-42H2,1-2H3
InChIKeyDOOPEOGFLCNYTK-UHFFFAOYSA-N
MW865.08 g/mol
LogP10.97
Rot. Bonds25

About 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 102509588) has the molecular formula C54H60N2O8 and a molecular weight of 865.08 g/mol. Its IUPAC name is 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
PubChem CID102509588
Molecular FormulaC54H60N2O8
Molecular Weight865.08 g/mol
Exact Mass864.43
IUPAC Name4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCOC1(COCCCOCc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(COCCCOCC6(OC)COC6)cc5)cc4)cc3)cc2)COC1
InChIInChI=1S/C54H60N2O8/c1-57-53(39-63-40-53)37-61-33-9-31-59-35-43-15-23-49(24-16-43)55(47-11-5-3-6-12-47)51-27-19-45(20-28-51)46-21-29-52(30-22-46)56(48-13-7-4-8-14-48)50-25-17-44(18-26-50)36-60-32-10-34-62-38-54(58-2)41-64-42-54/h3-8,11-30H,9-10,31-42H2,1-2H3
InChIKeyDOOPEOGFLCNYTK-UHFFFAOYSA-N
XLogP10.97
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.08
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 102509588) is 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is COC1(COCCCOCc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(COCCCOCC6(OC)COC6)cc5)cc4)cc3)cc2)COC1.
What is the InChIKey of 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The InChIKey is DOOPEOGFLCNYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N2O8/c1-57-53(39-63-40-53)37-61-33-9-31-59-35-43-15-23-49(24-16-43)55(47-11-5-3-6-12-47)51-27-19-45(20-28-51)46-21-29-52(30-22-46)56(48-13-7-4-8-14-48)50-25-17-44(18-26-50)36-60-32-10-34-62-38-54(58-2)41-64-42-54/h3-8,11-30H,9-10,31-42H2,1-2H3.
What are the key properties of 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 865.08 g/mol, XLogP of 10.97, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 102509588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).