About [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
[(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 59012252) has the molecular formula C35H32N2O4
and a molecular weight of 544.65 g/mol. Its IUPAC name is [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate |
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| PubChem CID | 59012252 |
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| Molecular Formula | C35H32N2O4 |
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| Molecular Weight | 544.65 g/mol |
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| Exact Mass | 544.24 |
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| IUPAC Name | [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate |
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| SMILES | CC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(CCC4CCCO4)cc3)ccc1n2C |
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| InChI | InChI=1S/C35H32N2O4/c1-23(38)41-36-34(25-7-4-3-5-8-25)27-15-18-32-30(21-27)31-22-28(16-19-33(31)37(32)2)35(39)26-13-10-24(11-14-26)12-17-29-9-6-20-40-29/h3-5,7-8,10-11,13-16,18-19,21-22,29H,6,9,12,17,20H2,1-2H3/b36-34+ |
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| InChIKey | ORRUOQSZHUOYNI-JMUUFCRMSA-N |
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| XLogP | 6.99 |
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| TPSA | 69.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.65 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate (CID 59012252) is [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is CC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(CCC4CCCO4)cc3)ccc1n2C.
What is the InChIKey of [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is ORRUOQSZHUOYNI-JMUUFCRMSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-23(38)41-36-34(25-7-4-3-5-8-25)27-15-18-32-30(21-27)31-22-28(16-19-33(31)37(32)2)35(39)26-13-10-24(11-14-26)12-17-29-9-6-20-40-29/h3-5,7-8,10-11,13-16,18-19,21-22,29H,6,9,12,17,20H2,1-2H3/b36-34+.
What are the key properties of [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 544.65 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-methyl-6-[4-[2-(oxolan-2-yl)ethyl]benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 59012252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).