4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline

C52H54F2N2O4 — CID 102320597

IUPAC4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline
SMILESNc1ccc(-c2ccc(N)c(OCCCCCCOc3ccc(/C=C/c4ccc(F)cc4)cc3)c2)cc1OCCCCCCOc1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C52H54F2N2O4/c53-45-23-13-39(14-24-45)9-11-41-17-27-47(28-18-41)57-33-5-1-3-7-35-59-51-37-43(21-31-49(51)55)44-22-32-50(56)52(38-44)60-36-8-4-2-6-34-58-48-29-19-42(20-30-48)12-10-40-15-25-46(54)26-16-40/h9-32,37-38H,1-8,33-36,55-56H2/b11-9+,12-10+
InChIKeyKEMZOUFATSKDHQ-WGDLNXRISA-N
MW809.01 g/mol
LogP13.17
Rot. Bonds23

About 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline

4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline (PubChem CID 102320597) has the molecular formula C52H54F2N2O4 and a molecular weight of 809.01 g/mol. Its IUPAC name is 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline.

Molecular Properties

Compound Name4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline
PubChem CID102320597
Molecular FormulaC52H54F2N2O4
Molecular Weight809.01 g/mol
Exact Mass808.41
IUPAC Name4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline
SMILESNc1ccc(-c2ccc(N)c(OCCCCCCOc3ccc(/C=C/c4ccc(F)cc4)cc3)c2)cc1OCCCCCCOc1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C52H54F2N2O4/c53-45-23-13-39(14-24-45)9-11-41-17-27-47(28-18-41)57-33-5-1-3-7-35-59-51-37-43(21-31-49(51)55)44-22-32-50(56)52(38-44)60-36-8-4-2-6-34-58-48-29-19-42(20-30-48)12-10-40-15-25-46(54)26-16-40/h9-32,37-38H,1-8,33-36,55-56H2/b11-9+,12-10+
InChIKeyKEMZOUFATSKDHQ-WGDLNXRISA-N
XLogP13.17
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline with MolForge

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Related Compounds

4-fluoro-2-octoxyaniline
CID 43128998
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-[4-(4-fluorophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2292081
2-[10-(4-aminophenoxy)decoxy]aniline
CID 146356244
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
CID 139768534
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
4-octoxy-2-propoxyaniline
CID 63676334
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline?
The IUPAC name of 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline (CID 102320597) is 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline.
What is the SMILES notation for 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline?
The canonical SMILES for 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline is Nc1ccc(-c2ccc(N)c(OCCCCCCOc3ccc(/C=C/c4ccc(F)cc4)cc3)c2)cc1OCCCCCCOc1ccc(/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline?
The InChIKey is KEMZOUFATSKDHQ-WGDLNXRISA-N. The full InChI is InChI=1S/C52H54F2N2O4/c53-45-23-13-39(14-24-45)9-11-41-17-27-47(28-18-41)57-33-5-1-3-7-35-59-51-37-43(21-31-49(51)55)44-22-32-50(56)52(38-44)60-36-8-4-2-6-34-58-48-29-19-42(20-30-48)12-10-40-15-25-46(54)26-16-40/h9-32,37-38H,1-8,33-36,55-56H2/b11-9+,12-10+.
What are the key properties of 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline?
4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline has a molecular weight of 809.01 g/mol, XLogP of 13.17, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline is sourced from PubChem (CID 102320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).