(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one

C22H13ClN2O3 — CID 46846129

IUPAC(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccc3ccccc3c2nc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClN2O3/c23-22-17(9-12-20(26)15-7-10-18(11-8-15)25(27)28)13-16-6-5-14-3-1-2-4-19(14)21(16)24-22/h1-13H/b12-9+
InChIKeyTZXCDVIMWASMGW-FMIVXFBMSA-N
MW388.81 g/mol
LogP5.85
Rot. Bonds4

About (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 46846129) has the molecular formula C22H13ClN2O3 and a molecular weight of 388.81 g/mol. Its IUPAC name is (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID46846129
Molecular FormulaC22H13ClN2O3
Molecular Weight388.81 g/mol
Exact Mass388.06
IUPAC Name(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccc3ccccc3c2nc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClN2O3/c23-22-17(9-12-20(26)15-7-10-18(11-8-15)25(27)28)13-16-6-5-14-3-1-2-4-19(14)21(16)24-22/h1-13H/b12-9+
InChIKeyTZXCDVIMWASMGW-FMIVXFBMSA-N
XLogP5.85
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.81
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 73292084
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 46846129) is (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cc2ccc3ccccc3c2nc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is TZXCDVIMWASMGW-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H13ClN2O3/c23-22-17(9-12-20(26)15-7-10-18(11-8-15)25(27)28)13-16-6-5-14-3-1-2-4-19(14)21(16)24-22/h1-13H/b12-9+.
What are the key properties of (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 388.81 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 46846129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).