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

C28H29FN4O5 — CID 143163711

IUPACbenzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane
SMILESC/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O.CCOC
InChIInChI=1S/C25H21FN4O4.C3H8O/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;1-3-4-2/h3-11,13-15H,16H2,1-2H3,(H,29,32);3H2,1-2H3/b17-14+,22-3+;
InChIKeyFZNGXJRXWMDYGI-OSUVVUBHSA-N
MW520.56 g/mol
LogP5.69
Rot. Bonds8

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

benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane (PubChem CID 143163711) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 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;methoxyethane.

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;methoxyethane
PubChem CID143163711
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Namebenzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane
SMILESC/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O.CCOC
InChIInChI=1S/C25H21FN4O4.C3H8O/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;1-3-4-2/h3-11,13-15H,16H2,1-2H3,(H,29,32);3H2,1-2H3/b17-14+,22-3+;
InChIKeyFZNGXJRXWMDYGI-OSUVVUBHSA-N
XLogP5.69
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-1,3-dimethylpyrazol-1-ium-4-carboxamide
CID 17928350
[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
CID 142010262
(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide
CID 142010476
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
CID 143163699
2-[N-[3-amino-2-[(4-fluorophenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 154529698
2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide
CID 163516575
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
1-(2-methoxyethyl)-6-oxo-N-(4-phenylmethoxyphenyl)pyridazine-3-carboxamide
CID 46558461
ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 134122180

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;methoxyethane?
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;methoxyethane (CID 143163711) is benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane.
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;methoxyethane?
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;methoxyethane is C/C=C1\C(Oc2ccc(NC(=O)OCc3ccccc3)cc2F)=C(C#N)C=NN1/C=C(\C)C=O.CCOC.
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;methoxyethane?
The InChIKey is FZNGXJRXWMDYGI-OSUVVUBHSA-N. The full InChI is InChI=1S/C25H21FN4O4.C3H8O/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;1-3-4-2/h3-11,13-15H,16H2,1-2H3,(H,29,32);3H2,1-2H3/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;methoxyethane?
benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate;methoxyethane has a molecular weight of 520.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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;methoxyethane is sourced from PubChem (CID 143163711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).