2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C17H22ClN3O7 — CID 8989936

IUPAC2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCCCOC)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H22ClN3O7/c1-3-27-13-8-11(7-12(18)15(13)28-10-14(22)23)9-20-21-17(25)16(24)19-5-4-6-26-2/h7-9H,3-6,10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/b20-9-
InChIKeyWZVNUBRVYKCBJO-UKWGHVSLSA-N
MW415.83 g/mol
LogP0.80
Rot. Bonds11

About 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989936) has the molecular formula C17H22ClN3O7 and a molecular weight of 415.83 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989936
Molecular FormulaC17H22ClN3O7
Molecular Weight415.83 g/mol
Exact Mass415.11
IUPAC Name2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NCCCOC)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C17H22ClN3O7/c1-3-27-13-8-11(7-12(18)15(13)28-10-14(22)23)9-20-21-17(25)16(24)19-5-4-6-26-2/h7-9H,3-6,10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/b20-9-
InChIKeyWZVNUBRVYKCBJO-UKWGHVSLSA-N
XLogP0.80
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[2-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126173094
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-oxo-2-(prop-2-enylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989937
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126168058
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126164747
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126177478
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 8989926
N'-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 137022001
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 8902389
2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 8989928

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989936) is 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is WZVNUBRVYKCBJO-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H22ClN3O7/c1-3-27-13-8-11(7-12(18)15(13)28-10-14(22)23)9-20-21-17(25)16(24)19-5-4-6-26-2/h7-9H,3-6,10H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/b20-9-.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 415.83 g/mol, XLogP of 0.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(Z)-[[2-(3-methoxypropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).