4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

C18H15ClN3O5- — CID 8989436

IUPAC4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O5/c1-20-16(23)17(24)22-21-9-13-8-14(19)6-7-15(13)27-10-11-2-4-12(5-3-11)18(25)26/h2-9H,10H2,1H3,(H,20,23)(H,22,24)(H,25,26)/p-1/b21-9-
InChIKeyRTRLIBMBUCNQJU-NKVSQWTQSA-M
MW388.79 g/mol
LogP0.48
Rot. Bonds6

About 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 8989436) has the molecular formula C18H15ClN3O5- and a molecular weight of 388.79 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID8989436
Molecular FormulaC18H15ClN3O5-
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O5/c1-20-16(23)17(24)22-21-9-13-8-14(19)6-7-15(13)27-10-11-2-4-12(5-3-11)18(25)26/h2-9H,10H2,1H3,(H,20,23)(H,22,24)(H,25,26)/p-1/b21-9-
InChIKeyRTRLIBMBUCNQJU-NKVSQWTQSA-M
XLogP0.48
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 50.48
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'}

Analyze 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532744
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818805
2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989656
2-[4-chloro-2-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989642
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
2-[4-bromo-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989696
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147130

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 8989436) is 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is CNC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is RTRLIBMBUCNQJU-NKVSQWTQSA-M. The full InChI is InChI=1S/C18H16ClN3O5/c1-20-16(23)17(24)22-21-9-13-8-14(19)6-7-15(13)27-10-11-2-4-12(5-3-11)18(25)26/h2-9H,10H2,1H3,(H,20,23)(H,22,24)(H,25,26)/p-1/b21-9-.
What are the key properties of 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 388.79 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 8989436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).