(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide

C22H15N3O4 — CID 108747825

IUPAC(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C22H15N3O4/c26-20(10-8-15-13-29-19-7-2-1-6-17(19)22(15)28)23-16-5-3-4-14(12-16)18-9-11-21(27)25-24-18/h1-13H,(H,23,26)(H,25,27)/b10-8+
InChIKeyBUSPRAZJNRDOJT-CSKARUKUSA-N
MW385.38 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide

(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide (PubChem CID 108747825) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide
PubChem CID108747825
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C22H15N3O4/c26-20(10-8-15-13-29-19-7-2-1-6-17(19)22(15)28)23-16-5-3-4-14(12-16)18-9-11-21(27)25-24-18/h1-13H,(H,23,26)(H,25,27)/b10-8+
InChIKeyBUSPRAZJNRDOJT-CSKARUKUSA-N
XLogP3.20
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
(E)-N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794202
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108748092
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide (CID 108747825) is (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide is O=C(/C=C/c1coc2ccccc2c1=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1.
What is the InChIKey of (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide?
The InChIKey is BUSPRAZJNRDOJT-CSKARUKUSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-20(10-8-15-13-29-19-7-2-1-6-17(19)22(15)28)23-16-5-3-4-14(12-16)18-9-11-21(27)25-24-18/h1-13H,(H,23,26)(H,25,27)/b10-8+.
What are the key properties of (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide?
(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide has a molecular weight of 385.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 108747825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).