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

C22H17Cl2N5O4 — CID 156644776

IUPACethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3nccc(C)c3c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2N5O4/c1-3-32-22(31)27-21(30)19(11-25)29-28-13-8-16(23)20(17(24)9-13)33-14-4-5-18-15(10-14)12(2)6-7-26-18/h4-10,28H,3H2,1-2H3,(H,27,30,31)/b29-19+
InChIKeyFXYXDDGFTYTHAE-VUTHCHCSSA-N
MW486.32 g/mol
LogP5.21
Rot. Bonds6

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

ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 156644776) has the molecular formula C22H17Cl2N5O4 and a molecular weight of 486.32 g/mol. Its IUPAC name is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID156644776
Molecular FormulaC22H17Cl2N5O4
Molecular Weight486.32 g/mol
Exact Mass485.07
IUPAC Nameethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3nccc(C)c3c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2N5O4/c1-3-32-22(31)27-21(30)19(11-25)29-28-13-8-16(23)20(17(24)9-13)33-14-4-5-18-15(10-14)12(2)6-7-26-18/h4-10,28H,3H2,1-2H3,(H,27,30,31)/b29-19+
InChIKeyFXYXDDGFTYTHAE-VUTHCHCSSA-N
XLogP5.21
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.21
H-Bond Donors ≤ 52
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'}

Analyze ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
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 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-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-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674564
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-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
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-[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-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 156644776) is ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2ccc3nccc(C)c3c2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is FXYXDDGFTYTHAE-VUTHCHCSSA-N. The full InChI is InChI=1S/C22H17Cl2N5O4/c1-3-32-22(31)27-21(30)19(11-25)29-28-13-8-16(23)20(17(24)9-13)33-14-4-5-18-15(10-14)12(2)6-7-26-18/h4-10,28H,3H2,1-2H3,(H,27,30,31)/b29-19+.
What are the key properties of ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 486.32 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 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-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 156644776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).