2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C19H18ClN3O5 — CID 8989649

IUPAC2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)O)c1C
InChIInChI=1S/C19H18ClN3O5/c1-11-4-3-5-15(12(11)2)22-18(26)19(27)23-21-9-13-8-14(20)6-7-16(13)28-10-17(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/b21-9-
InChIKeyIFPDLBGFHXLHIT-NKVSQWTQSA-N
MW403.82 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989649) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989649
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)O)c1C
InChIInChI=1S/C19H18ClN3O5/c1-11-4-3-5-15(12(11)2)22-18(26)19(27)23-21-9-13-8-14(20)6-7-16(13)28-10-17(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/b21-9-
InChIKeyIFPDLBGFHXLHIT-NKVSQWTQSA-N
XLogP2.51
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.51
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

N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 8990189
2-[4-chloro-2-[(Z)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989656
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126176101
N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126165878
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126168770
4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269494
N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126162680
2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989747
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]-4-chlorophenoxy]acetic acid
CID 8989647
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 8990204
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126277329
N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126175285

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989649) is 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1cccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)O)c1C.
What is the InChIKey of 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is IFPDLBGFHXLHIT-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-11-4-3-5-15(12(11)2)22-18(26)19(27)23-21-9-13-8-14(20)6-7-16(13)28-10-17(24)25/h3-9H,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/b21-9-.
What are the key properties of 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 403.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).