About [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate
[(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate (PubChem CID 88587397) has the molecular formula C34H29N3O5
and a molecular weight of 559.62 g/mol. Its IUPAC name is [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate.
Molecular Properties
| Compound Name | [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate |
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| PubChem CID | 88587397 |
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| Molecular Formula | C34H29N3O5 |
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| Molecular Weight | 559.62 g/mol |
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| Exact Mass | 559.21 |
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| IUPAC Name | [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate |
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| SMILES | CC(=O)O/N=C(\C)c1ccc(N(c2ccc(C(=O)c3ccc(C)cc3)cc2)c2ccc(C3=NOC(=O)C3C)cc2)cc1 |
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| InChI | InChI=1S/C34H29N3O5/c1-21-5-7-27(8-6-21)33(39)28-13-19-31(20-14-28)37(29-15-9-25(10-16-29)23(3)35-41-24(4)38)30-17-11-26(12-18-30)32-22(2)34(40)42-36-32/h5-20,22H,1-4H3/b35-23+ |
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| InChIKey | VJBNXBJBRSRVLL-QCFMCPCVSA-N |
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| XLogP | 6.88 |
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| TPSA | 97.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.62 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate (CID 88587397) is [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc(N(c2ccc(C(=O)c3ccc(C)cc3)cc2)c2ccc(C3=NOC(=O)C3C)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate?
The InChIKey is VJBNXBJBRSRVLL-QCFMCPCVSA-N. The full InChI is InChI=1S/C34H29N3O5/c1-21-5-7-27(8-6-21)33(39)28-13-19-31(20-14-28)37(29-15-9-25(10-16-29)23(3)35-41-24(4)38)30-17-11-26(12-18-30)32-22(2)34(40)42-36-32/h5-20,22H,1-4H3/b35-23+.
What are the key properties of [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate?
[(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate has a molecular weight of 559.62 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 88587397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).