2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid

C20H16IN3O5 — CID 126023421

IUPAC2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1I
InChIInChI=1S/C20H16IN3O5/c21-15-9-13(6-7-16(15)29-12-19(26)27)10-23-24-18(25)11-28-17-5-1-3-14-4-2-8-22-20(14)17/h1-10H,11-12H2,(H,24,25)(H,26,27)/b23-10+
InChIKeyJTAQGLVZEKGXQC-AUEPDCJTSA-N
MW505.27 g/mol
LogP2.83
Rot. Bonds8

About 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126023421) has the molecular formula C20H16IN3O5 and a molecular weight of 505.27 g/mol. Its IUPAC name is 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126023421
Molecular FormulaC20H16IN3O5
Molecular Weight505.27 g/mol
Exact Mass505.01
IUPAC Name2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1I
InChIInChI=1S/C20H16IN3O5/c21-15-9-13(6-7-16(15)29-12-19(26)27)10-23-24-18(25)11-28-17-5-1-3-14-4-2-8-22-20(14)17/h1-10H,11-12H2,(H,24,25)(H,26,27)/b23-10+
InChIKeyJTAQGLVZEKGXQC-AUEPDCJTSA-N
XLogP2.83
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
(2R)-2-[2-methoxy-4-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 41271108
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022963
N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030998
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 136817914
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 135627845
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030921
N-(2-methoxyphenyl)-2-[4-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126025869
N-(3,4-dimethylphenyl)-2-[3-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126025102
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029705
2-(2,3-dimethylphenoxy)-N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 6092676

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126023421) is 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1I.
What is the InChIKey of 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is JTAQGLVZEKGXQC-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16IN3O5/c21-15-9-13(6-7-16(15)29-12-19(26)27)10-23-24-18(25)11-28-17-5-1-3-14-4-2-8-22-20(14)17/h1-10H,11-12H2,(H,24,25)(H,26,27)/b23-10+.
What are the key properties of 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 505.27 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).