methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate

C21H22F2N2O3 — CID 166907330

IUPACmethyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate
SMILESC=C/C=C\C=C/CN1C(C)C=C(C(=O)OC)C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H22F2N2O3/c1-4-5-6-7-8-12-24-15(2)13-17(21(27)28-3)20(26)25(24)14-16-10-9-11-18(22)19(16)23/h4-11,13,15H,1,12,14H2,2-3H3/b6-5-,8-7-
InChIKeyIZYVBPMLTYOSOK-ISTTXYCBSA-N
MW388.41 g/mol
LogP3.31
Rot. Bonds7

About methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate

methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate (PubChem CID 166907330) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate
PubChem CID166907330
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Namemethyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate
SMILESC=C/C=C\C=C/CN1C(C)C=C(C(=O)OC)C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H22F2N2O3/c1-4-5-6-7-8-12-24-15(2)13-17(21(27)28-3)20(26)25(24)14-16-10-9-11-18(22)19(16)23/h4-11,13,15H,1,12,14H2,2-3H3/b6-5-,8-7-
InChIKeyIZYVBPMLTYOSOK-ISTTXYCBSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The IUPAC name of methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate (CID 166907330) is methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate is C=C/C=C\C=C/CN1C(C)C=C(C(=O)OC)C(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The InChIKey is IZYVBPMLTYOSOK-ISTTXYCBSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-4-5-6-7-8-12-24-15(2)13-17(21(27)28-3)20(26)25(24)14-16-10-9-11-18(22)19(16)23/h4-11,13,15H,1,12,14H2,2-3H3/b6-5-,8-7-.
What are the key properties of methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate?
methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-difluorophenyl)methyl]-2-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-6-oxo-3H-pyridazine-5-carboxylate is sourced from PubChem (CID 166907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).