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

C20H18ClN3O5 — CID 8989479

IUPAC4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1)C(=O)NC1CC1
InChIInChI=1S/C20H18ClN3O5/c21-16-9-13(10-22-24-19(26)18(25)23-15-6-7-15)3-8-17(16)29-11-12-1-4-14(5-2-12)20(27)28/h1-5,8-10,15H,6-7,11H2,(H,23,25)(H,24,26)(H,27,28)/b22-10-
InChIKeyMTYAXLRLOUCVSN-YVNNLAQVSA-N
MW415.83 g/mol
LogP2.35
Rot. Bonds7

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

4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 8989479) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID8989479
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1)C(=O)NC1CC1
InChIInChI=1S/C20H18ClN3O5/c21-16-9-13(10-22-24-19(26)18(25)23-15-6-7-15)3-8-17(16)29-11-12-1-4-14(5-2-12)20(27)28/h1-5,8-10,15H,6-7,11H2,(H,23,25)(H,24,26)(H,27,28)/b22-10-
InChIKeyMTYAXLRLOUCVSN-YVNNLAQVSA-N
XLogP2.35
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.35
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'}

Analyze 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

N'-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 8902799
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8931670
N'-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-N-methyloxamide
CID 8901800
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080
N'-[(Z)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8902259
N-cycloheptyl-N'-[(Z)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 6290483
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 8930334
N'-[(Z)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8930270
2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 8990084
methyl 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8899268
4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126218388
4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4203985

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 8989479) is 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(N/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1)C(=O)NC1CC1.
What is the InChIKey of 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is MTYAXLRLOUCVSN-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c21-16-9-13(10-22-24-19(26)18(25)23-15-6-7-15)3-8-17(16)29-11-12-1-4-14(5-2-12)20(27)28/h1-5,8-10,15H,6-7,11H2,(H,23,25)(H,24,26)(H,27,28)/b22-10-.
What are the key properties of 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 415.83 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 8989479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).