ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

C21H22ClN5O5 — CID 135837174

IUPACethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/C(=C\NNc1nnc(Cl)cc1C)C(=O)OC)=C(/O)c1ccccc1
InChIInChI=1S/C21H22ClN5O5/c1-4-32-20(29)15(18(28)14-8-6-5-7-9-14)11-23-16(21(30)31-3)12-24-26-19-13(2)10-17(22)25-27-19/h5-12,24,28H,4H2,1-3H3,(H,26,27)/b16-12-,18-15+,23-11+
InChIKeyHKRUBUAXPSAJIF-OPYBBWRRSA-N
MW459.89 g/mol
LogP2.97
Rot. Bonds9

About ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135837174) has the molecular formula C21H22ClN5O5 and a molecular weight of 459.89 g/mol. Its IUPAC name is ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135837174
Molecular FormulaC21H22ClN5O5
Molecular Weight459.89 g/mol
Exact Mass459.13
IUPAC Nameethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/C(=C\NNc1nnc(Cl)cc1C)C(=O)OC)=C(/O)c1ccccc1
InChIInChI=1S/C21H22ClN5O5/c1-4-32-20(29)15(18(28)14-8-6-5-7-9-14)11-23-16(21(30)31-3)12-24-26-19-13(2)10-17(22)25-27-19/h5-12,24,28H,4H2,1-3H3,(H,26,27)/b16-12-,18-15+,23-11+
InChIKeyHKRUBUAXPSAJIF-OPYBBWRRSA-N
XLogP2.97
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135480119
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
CID 173301593
ethyl 3-(2-phenylhydrazinyl)-2-pyridin-3-ylprop-2-enoate
CID 72537732
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
CID 135837105
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135446187

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135837174) is ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C=N/C(=C\NNc1nnc(Cl)cc1C)C(=O)OC)=C(/O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is HKRUBUAXPSAJIF-OPYBBWRRSA-N. The full InChI is InChI=1S/C21H22ClN5O5/c1-4-32-20(29)15(18(28)14-8-6-5-7-9-14)11-23-16(21(30)31-3)12-24-26-19-13(2)10-17(22)25-27-19/h5-12,24,28H,4H2,1-3H3,(H,26,27)/b16-12-,18-15+,23-11+.
What are the key properties of ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 459.89 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(Z)-1-[2-(6-chloro-4-methylpyridazin-3-yl)hydrazinyl]-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135837174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).