4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C18H17N3O5 — CID 8989417

IUPAC4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCNC(=O)C(=O)N/N=C\c1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O5/c1-19-16(22)17(23)21-20-10-14-4-2-3-5-15(14)26-11-12-6-8-13(9-7-12)18(24)25/h2-10H,11H2,1H3,(H,19,22)(H,21,23)(H,24,25)/b20-10-
InChIKeyOHGZYSYOIBHLTI-JMIUGGIZSA-N
MW355.35 g/mol
LogP1.16
Rot. Bonds6

About 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 8989417) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID8989417
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCNC(=O)C(=O)N/N=C\c1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O5/c1-19-16(22)17(23)21-20-10-14-4-2-3-5-15(14)26-11-12-6-8-13(9-7-12)18(24)25/h2-10H,11H2,1H3,(H,19,22)(H,21,23)(H,24,25)/b20-10-
InChIKeyOHGZYSYOIBHLTI-JMIUGGIZSA-N
XLogP1.16
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
4-[[2-[(furan-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 3874055
4-[[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 7343454
N-(4-fluorophenyl)-N'-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6263424
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 5214924
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
4-[[2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126328863
4-[[4-chloro-2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 8989436
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 8989417) is 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CNC(=O)C(=O)N/N=C\c1ccccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is OHGZYSYOIBHLTI-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-19-16(22)17(23)21-20-10-14-4-2-3-5-15(14)26-11-12-6-8-13(9-7-12)18(24)25/h2-10H,11H2,1H3,(H,19,22)(H,21,23)(H,24,25)/b20-10-.
What are the key properties of 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 8989417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).