methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H18ClN3O6 — CID 94832891

IUPACmethyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O6/c1-27-16-8-5-13(9-15(16)20)22-18(25)19(26)23-21-10-12-3-6-14(7-4-12)29-11-17(24)28-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)/b21-10-
InChIKeyRMVXRTMKLXFVES-FBHDLOMBSA-N
MW419.82 g/mol
LogP1.99
Rot. Bonds7

About methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 94832891) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID94832891
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Namemethyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O6/c1-27-16-8-5-13(9-15(16)20)22-18(25)19(26)23-21-10-12-3-6-14(7-4-12)29-11-17(24)28-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)/b21-10-
InChIKeyRMVXRTMKLXFVES-FBHDLOMBSA-N
XLogP1.99
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832752
2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989723
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
2-[2-chloro-4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989860
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
N'-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 19658472
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N-(5-chloro-2-methoxyphenyl)-N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832886
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791
N-(4-chlorophenyl)-N'-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832736
N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 94832891) is methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is RMVXRTMKLXFVES-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-27-16-8-5-13(9-15(16)20)22-18(25)19(26)23-21-10-12-3-6-14(7-4-12)29-11-17(24)28-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)/b21-10-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 419.82 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 94832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).