(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one

C28H19ClN2O — CID 45112354

IUPAC(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C28H19ClN2O/c29-21-15-12-19(13-16-21)14-17-27(32)20-6-5-7-22(18-20)30-28-23-8-1-3-10-25(23)31-26-11-4-2-9-24(26)28/h1-18H,(H,30,31)/b17-14+
InChIKeyQVVOAWXBAVAAMH-SAPNQHFASA-N
MW434.93 g/mol
LogP7.68
Rot. Bonds5

About (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 45112354) has the molecular formula C28H19ClN2O and a molecular weight of 434.93 g/mol. Its IUPAC name is (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID45112354
Molecular FormulaC28H19ClN2O
Molecular Weight434.93 g/mol
Exact Mass434.12
IUPAC Name(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C28H19ClN2O/c29-21-15-12-19(13-16-21)14-17-27(32)20-6-5-7-22(18-20)30-28-23-8-1-3-10-25(23)31-26-11-4-2-9-24(26)28/h1-18H,(H,30,31)/b17-14+
InChIKeyQVVOAWXBAVAAMH-SAPNQHFASA-N
XLogP7.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 57.68
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 45112354) is (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is QVVOAWXBAVAAMH-SAPNQHFASA-N. The full InChI is InChI=1S/C28H19ClN2O/c29-21-15-12-19(13-16-21)14-17-27(32)20-6-5-7-22(18-20)30-28-23-8-1-3-10-25(23)31-26-11-4-2-9-24(26)28/h1-18H,(H,30,31)/b17-14+.
What are the key properties of (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 434.93 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(acridin-9-ylamino)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 45112354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).