(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid

C24H18N2O2 — CID 6440087

IUPAC(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C24H18N2O2/c27-23(28)15-6-1-8-17-9-7-10-18(16-17)25-24-19-11-2-4-13-21(19)26-22-14-5-3-12-20(22)24/h1-16H,(H,25,26)(H,27,28)/b8-1+,15-6+
InChIKeyUKLHUIWGVNJKIX-OPIALYABSA-N
MW366.42 g/mol
LogP5.79
Rot. Bonds5

About (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid

(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid (PubChem CID 6440087) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid
PubChem CID6440087
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C24H18N2O2/c27-23(28)15-6-1-8-17-9-7-10-18(16-17)25-24-19-11-2-4-13-21(19)26-22-14-5-3-12-20(22)24/h1-16H,(H,25,26)(H,27,28)/b8-1+,15-6+
InChIKeyUKLHUIWGVNJKIX-OPIALYABSA-N
XLogP5.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid (CID 6440087) is (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C/c1cccc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid?
The InChIKey is UKLHUIWGVNJKIX-OPIALYABSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-23(28)15-6-1-8-17-9-7-10-18(16-17)25-24-19-11-2-4-13-21(19)26-22-14-5-3-12-20(22)24/h1-16H,(H,25,26)(H,27,28)/b8-1+,15-6+.
What are the key properties of (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid?
(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid has a molecular weight of 366.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 6440087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).