ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate

C20H18Cl3N7O5 — CID 155302118

IUPACethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2cc(N3CCOCC3)c(Cl)nn2)c(Cl)c1
InChIInChI=1S/C20H18Cl3N7O5/c1-2-34-20(32)25-19(31)14(10-24)27-26-11-7-12(21)17(13(22)8-11)35-16-9-15(18(23)29-28-16)30-3-5-33-6-4-30/h7-9,26H,2-6H2,1H3,(H,25,31,32)/b27-14+
InChIKeyCOEZQGYLYNJNMO-MZJWZYIUSA-N
MW542.77 g/mol
LogP3.63
Rot. Bonds7

About ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 155302118) has the molecular formula C20H18Cl3N7O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID155302118
Molecular FormulaC20H18Cl3N7O5
Molecular Weight542.77 g/mol
Exact Mass541.04
IUPAC Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2cc(N3CCOCC3)c(Cl)nn2)c(Cl)c1
InChIInChI=1S/C20H18Cl3N7O5/c1-2-34-20(32)25-19(31)14(10-24)27-26-11-7-12(21)17(13(22)8-11)35-16-9-15(18(23)29-28-16)30-3-5-33-6-4-30/h7-9,26H,2-6H2,1H3,(H,25,31,32)/b27-14+
InChIKeyCOEZQGYLYNJNMO-MZJWZYIUSA-N
XLogP3.63
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155673877
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 164850608
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268357
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 175847130
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 155302118) is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2cc(N3CCOCC3)c(Cl)nn2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is COEZQGYLYNJNMO-MZJWZYIUSA-N. The full InChI is InChI=1S/C20H18Cl3N7O5/c1-2-34-20(32)25-19(31)14(10-24)27-26-11-7-12(21)17(13(22)8-11)35-16-9-15(18(23)29-28-16)30-3-5-33-6-4-30/h7-9,26H,2-6H2,1H3,(H,25,31,32)/b27-14+.
What are the key properties of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 542.77 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 155302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).