2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C17H13Cl2N3O5 — CID 8989828

IUPAC2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O5/c18-11-3-1-2-4-13(11)21-16(25)17(26)22-20-8-10-5-6-14(12(19)7-10)27-9-15(23)24/h1-8H,9H2,(H,21,25)(H,22,26)(H,23,24)/b20-8-
InChIKeyMJKKYTTZJSFNIW-ZBKNUEDVSA-N
MW410.21 g/mol
LogP2.55
Rot. Bonds6

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

2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989828) has the molecular formula C17H13Cl2N3O5 and a molecular weight of 410.21 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989828
Molecular FormulaC17H13Cl2N3O5
Molecular Weight410.21 g/mol
Exact Mass409.02
IUPAC Name2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O5/c18-11-3-1-2-4-13(11)21-16(25)17(26)22-20-8-10-5-6-14(12(19)7-10)27-9-15(23)24/h1-8H,9H2,(H,21,25)(H,22,26)(H,23,24)/b20-8-
InChIKeyMJKKYTTZJSFNIW-ZBKNUEDVSA-N
XLogP2.55
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 52.55
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)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126170389
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260676
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
2-[2-chloro-4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989860
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126262277
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 8931569
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 8900433
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-methyloxamide
CID 8990228
2-[2-(carboxymethoxy)-4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4205853
2-[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 7016859

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989828) is 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MJKKYTTZJSFNIW-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H13Cl2N3O5/c18-11-3-1-2-4-13(11)21-16(25)17(26)22-20-8-10-5-6-14(12(19)7-10)27-9-15(23)24/h1-8H,9H2,(H,21,25)(H,22,26)(H,23,24)/b20-8-.
What are the key properties of 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 410.21 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).