About (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate (PubChem CID 90399468) has the molecular formula C31H24N2O5
and a molecular weight of 504.54 g/mol. Its IUPAC name is (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate |
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| PubChem CID | 90399468 |
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| Molecular Formula | C31H24N2O5 |
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| Molecular Weight | 504.54 g/mol |
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| Exact Mass | 504.17 |
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| IUPAC Name | (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate |
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| SMILES | Nc1ccc(OC(=O)/C=C/c2ccc(C(=O)c3ccc(/C=C/C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C31H24N2O5/c32-25-11-15-27(16-12-25)37-29(34)19-5-21-1-7-23(8-2-21)31(36)24-9-3-22(4-10-24)6-20-30(35)38-28-17-13-26(33)14-18-28/h1-20H,32-33H2/b19-5+,20-6+ |
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| InChIKey | DQMGAKUWMMSYDC-OGBZJDJUSA-N |
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| XLogP | 5.32 |
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| TPSA | 121.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.54 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate?
The IUPAC name of (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate (CID 90399468) is (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate.
What is the SMILES notation for (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate?
The canonical SMILES for (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate is Nc1ccc(OC(=O)/C=C/c2ccc(C(=O)c3ccc(/C=C/C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate?
The InChIKey is DQMGAKUWMMSYDC-OGBZJDJUSA-N. The full InChI is InChI=1S/C31H24N2O5/c32-25-11-15-27(16-12-25)37-29(34)19-5-21-1-7-23(8-2-21)31(36)24-9-3-22(4-10-24)6-20-30(35)38-28-17-13-26(33)14-18-28/h1-20H,32-33H2/b19-5+,20-6+.
What are the key properties of (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate?
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate has a molecular weight of 504.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90399468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).