2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one

C26H28ClFN4O2 — CID 157046487

IUPAC2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one
SMILESCCC/C=N/N(C(Cn1ncc(-c2ccc(OC)cc2)cc1=O)=C(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C26H28ClFN4O2/c1-5-6-13-29-32(24-12-9-21(27)15-23(24)28)25(18(2)3)17-31-26(33)14-20(16-30-31)19-7-10-22(34-4)11-8-19/h7-16H,5-6,17H2,1-4H3/b29-13+
InChIKeyYUGNFHMCQXJNRV-VFLNYLIXSA-N
MW482.99 g/mol
LogP6.30
Rot. Bonds9

About 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one

2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 157046487) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one
PubChem CID157046487
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one
SMILESCCC/C=N/N(C(Cn1ncc(-c2ccc(OC)cc2)cc1=O)=C(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C26H28ClFN4O2/c1-5-6-13-29-32(24-12-9-21(27)15-23(24)28)25(18(2)3)17-31-26(33)14-20(16-30-31)19-7-10-22(34-4)11-8-19/h7-16H,5-6,17H2,1-4H3/b29-13+
InChIKeyYUGNFHMCQXJNRV-VFLNYLIXSA-N
XLogP6.30
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one (CID 157046487) is 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one is CCC/C=N/N(C(Cn1ncc(-c2ccc(OC)cc2)cc1=O)=C(C)C)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is YUGNFHMCQXJNRV-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-5-6-13-29-32(24-12-9-21(27)15-23(24)28)25(18(2)3)17-31-26(33)14-20(16-30-31)19-7-10-22(34-4)11-8-19/h7-16H,5-6,17H2,1-4H3/b29-13+.
What are the key properties of 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one?
2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 482.99 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-[(E)-butylideneamino]-4-chloro-2-fluoroanilino)-3-methylbut-2-enyl]-5-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 157046487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).