benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate

C25H21FN4O4 — CID 143163712

IUPACbenzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate
SMILESC/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O
InChIInChI=1S/C25H21FN4O4/c1-3-22-24(19(12-27)13-28-30(22)14-17(2)15-31)34-23-10-9-20(11-21(23)26)29-25(32)33-16-18-7-5-4-6-8-18/h3-11,13-15H,16H2,1-2H3,(H,29,32)/b17-14+,22-3+
InChIKeyIACSWBDCFLRGMO-IWXKXAEUSA-N
MW460.47 g/mol
LogP5.04
Rot. Bonds7

About benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate

benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate (PubChem CID 143163712) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate
PubChem CID143163712
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Namebenzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate
SMILESC/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O
InChIInChI=1S/C25H21FN4O4/c1-3-22-24(19(12-27)13-28-30(22)14-17(2)15-31)34-23-10-9-20(11-21(23)26)29-25(32)33-16-18-7-5-4-6-8-18/h3-11,13-15H,16H2,1-2H3,(H,29,32)/b17-14+,22-3+
InChIKeyIACSWBDCFLRGMO-IWXKXAEUSA-N
XLogP5.04
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate (CID 143163712) is benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate is C/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O.
What is the InChIKey of benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate?
The InChIKey is IACSWBDCFLRGMO-IWXKXAEUSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-3-22-24(19(12-27)13-28-30(22)14-17(2)15-31)34-23-10-9-20(11-21(23)26)29-25(32)33-16-18-7-5-4-6-8-18/h3-11,13-15H,16H2,1-2H3,(H,29,32)/b17-14+,22-3+.
What are the key properties of benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate?
benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate has a molecular weight of 460.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate is sourced from PubChem (CID 143163712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).