ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

C21H18Cl2N6O4 — CID 156644722

IUPACethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3n[nH]c(CC)c3c2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N6O4/c1-3-16-13-9-12(5-6-17(13)28-27-16)33-19-14(22)7-11(8-15(19)23)26-29-18(10-24)20(30)25-21(31)32-4-2/h5-9,26H,3-4H2,1-2H3,(H,27,28)(H,25,30,31)/b29-18+
InChIKeySTQOWXACBDQMKS-RDRPBHBLSA-N
MW489.32 g/mol
LogP4.79
Rot. Bonds7

About ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 156644722) has the molecular formula C21H18Cl2N6O4 and a molecular weight of 489.32 g/mol. Its IUPAC name is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID156644722
Molecular FormulaC21H18Cl2N6O4
Molecular Weight489.32 g/mol
Exact Mass488.08
IUPAC Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3n[nH]c(CC)c3c2)c(Cl)c1
InChIInChI=1S/C21H18Cl2N6O4/c1-3-16-13-9-12(5-6-17(13)28-27-16)33-19-14(22)7-11(8-15(19)23)26-29-18(10-24)20(30)25-21(31)32-4-2/h5-9,26H,3-4H2,1-2H3,(H,27,28)(H,25,30,31)/b29-18+
InChIKeySTQOWXACBDQMKS-RDRPBHBLSA-N
XLogP4.79
TPSA141.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
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-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
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-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
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
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
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-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 162768276

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 156644722) is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3n[nH]c(CC)c3c2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is STQOWXACBDQMKS-RDRPBHBLSA-N. The full InChI is InChI=1S/C21H18Cl2N6O4/c1-3-16-13-9-12(5-6-17(13)28-27-16)33-19-14(22)7-11(8-15(19)23)26-29-18(10-24)20(30)25-21(31)32-4-2/h5-9,26H,3-4H2,1-2H3,(H,27,28)(H,25,30,31)/b29-18+.
What are the key properties of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 489.32 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 156644722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).