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

C28H19ClN2O — CID 70697461

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

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

(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 70697461) has the molecular formula C28H19ClN2O and a molecular weight of 434.93 g/mol. Its IUPAC name is (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID70697461
Molecular FormulaC28H19ClN2O
Molecular Weight434.93 g/mol
Exact Mass434.12
IUPAC Name(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C28H19ClN2O/c29-21-7-5-6-19(18-21)12-17-27(32)20-13-15-22(16-14-20)30-28-23-8-1-3-10-25(23)31-26-11-4-2-9-24(26)28/h1-18H,(H,30,31)/b17-12+
InChIKeySOXZVOVAXUDILF-SFQUDFHCSA-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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Related Compounds

(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 90679762
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 45028633
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787786
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 6141383
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786962

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one (CID 70697461) is (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is SOXZVOVAXUDILF-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H19ClN2O/c29-21-7-5-6-19(18-21)12-17-27(32)20-13-15-22(16-14-20)30-28-23-8-1-3-10-25(23)31-26-11-4-2-9-24(26)28/h1-18H,(H,30,31)/b17-12+.
What are the key properties of (E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-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-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 70697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).