2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H17ClN3O5- — CID 8989656

IUPAC2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c1-11-4-3-5-12(2)17(11)22-18(26)19(27)23-21-9-13-8-14(20)6-7-15(13)28-10-16(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/p-1/b21-9-
InChIKeyBYMWHSIWGDCOCH-NKVSQWTQSA-M
MW402.81 g/mol
LogP1.17
Rot. Bonds6

About 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 8989656) has the molecular formula C19H17ClN3O5- and a molecular weight of 402.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID8989656
Molecular FormulaC19H17ClN3O5-
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c1-11-4-3-5-12(2)17(11)22-18(26)19(27)23-21-9-13-8-14(20)6-7-15(13)28-10-16(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/p-1/b21-9-
InChIKeyBYMWHSIWGDCOCH-NKVSQWTQSA-M
XLogP1.17
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 8990189
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126182068
2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989649
2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989642
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126176101
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 8990173
4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989436
2-[4-bromo-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989696
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126271021
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 8990204
N-(2,6-dimethylphenyl)-N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126275106
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126170704

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 8989656) is 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is Cc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BYMWHSIWGDCOCH-NKVSQWTQSA-M. The full InChI is InChI=1S/C19H18ClN3O5/c1-11-4-3-5-12(2)17(11)22-18(26)19(27)23-21-9-13-8-14(20)6-7-15(13)28-10-16(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/p-1/b21-9-.
What are the key properties of 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 402.81 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 8989656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).