4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde

C58H45NO5 — CID 89131997

IUPAC4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde
SMILESC=C/C(=C\C=C(/C)c1cccc(Oc2ccc(C=O)cc2)c1)N(c1ccc(-c2cccc(Oc3ccc(C)cc3)c2)cc1)c1ccc(-c2cccc(Oc3ccc(C=O)cc3)c2)cc1
InChIInChI=1S/C58H45NO5/c1-4-50(25-16-42(3)47-8-5-11-56(36-47)63-54-32-17-43(39-60)18-33-54)59(51-26-21-45(22-27-51)48-9-6-12-57(37-48)62-53-30-14-41(2)15-31-53)52-28-23-46(24-29-52)49-10-7-13-58(38-49)64-55-34-19-44(40-61)20-35-55/h4-40H,1H2,2-3H3/b42-16+,50-25+
InChIKeyOXDVMQUHVGFQQO-WVZMNDSFSA-N
MW836.00 g/mol
LogP15.64
Rot. Bonds16

About 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde

4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde (PubChem CID 89131997) has the molecular formula C58H45NO5 and a molecular weight of 836.00 g/mol. Its IUPAC name is 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde
PubChem CID89131997
Molecular FormulaC58H45NO5
Molecular Weight836.00 g/mol
Exact Mass835.33
IUPAC Name4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde
SMILESC=C/C(=C\C=C(/C)c1cccc(Oc2ccc(C=O)cc2)c1)N(c1ccc(-c2cccc(Oc3ccc(C)cc3)c2)cc1)c1ccc(-c2cccc(Oc3ccc(C=O)cc3)c2)cc1
InChIInChI=1S/C58H45NO5/c1-4-50(25-16-42(3)47-8-5-11-56(36-47)63-54-32-17-43(39-60)18-33-54)59(51-26-21-45(22-27-51)48-9-6-12-57(37-48)62-53-30-14-41(2)15-31-53)52-28-23-46(24-29-52)49-10-7-13-58(38-49)64-55-34-19-44(40-61)20-35-55/h4-40H,1H2,2-3H3/b42-16+,50-25+
InChIKeyOXDVMQUHVGFQQO-WVZMNDSFSA-N
XLogP15.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.00
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The IUPAC name of 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde (CID 89131997) is 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde is C=C/C(=C\C=C(/C)c1cccc(Oc2ccc(C=O)cc2)c1)N(c1ccc(-c2cccc(Oc3ccc(C)cc3)c2)cc1)c1ccc(-c2cccc(Oc3ccc(C=O)cc3)c2)cc1.
What is the InChIKey of 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The InChIKey is OXDVMQUHVGFQQO-WVZMNDSFSA-N. The full InChI is InChI=1S/C58H45NO5/c1-4-50(25-16-42(3)47-8-5-11-56(36-47)63-54-32-17-43(39-60)18-33-54)59(51-26-21-45(22-27-51)48-9-6-12-57(37-48)62-53-30-14-41(2)15-31-53)52-28-23-46(24-29-52)49-10-7-13-58(38-49)64-55-34-19-44(40-61)20-35-55/h4-40H,1H2,2-3H3/b42-16+,50-25+.
What are the key properties of 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde?
4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde has a molecular weight of 836.00 g/mol, XLogP of 15.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[N-[(3E,5E)-6-[3-(4-formylphenoxy)phenyl]hepta-1,3,5-trien-3-yl]-4-[3-(4-methylphenoxy)phenyl]anilino]phenyl]phenoxy]benzaldehyde is sourced from PubChem (CID 89131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).