4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid

C23H15NO3 — CID 5272194

IUPAC4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/C(=O)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C23H15NO3/c25-22(14-24-17-11-9-15(10-12-17)23(26)27)21-13-16-5-1-2-6-18(16)19-7-3-4-8-20(19)21/h1-14H,(H,26,27)/b24-14+
InChIKeyFMBREPBFHKNVLI-ZVHZXABRSA-N
MW353.38 g/mol
LogP5.28
Rot. Bonds4

About 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid

4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid (PubChem CID 5272194) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid
PubChem CID5272194
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/C(=O)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C23H15NO3/c25-22(14-24-17-11-9-15(10-12-17)23(26)27)21-13-16-5-1-2-6-18(16)19-7-3-4-8-20(19)21/h1-14H,(H,26,27)/b24-14+
InChIKeyFMBREPBFHKNVLI-ZVHZXABRSA-N
XLogP5.28
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid?
The IUPAC name of 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid (CID 5272194) is 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid?
The canonical SMILES for 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid is O=C(O)c1ccc(/N=C/C(=O)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid?
The InChIKey is FMBREPBFHKNVLI-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H15NO3/c25-22(14-24-17-11-9-15(10-12-17)23(26)27)21-13-16-5-1-2-6-18(16)19-7-3-4-8-20(19)21/h1-14H,(H,26,27)/b24-14+.
What are the key properties of 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid?
4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid is sourced from PubChem (CID 5272194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).