3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

C23H19ClIN3O5 — CID 4264998

IUPAC3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(I)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H19ClIN3O5/c1-2-32-19-11-15(12-27-28-22(29)17-7-4-8-26-21(17)24)10-18(25)20(19)33-13-14-5-3-6-16(9-14)23(30)31/h3-12H,2,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyLYOYCPRONXLNLO-UHFFFAOYSA-N
MW579.78 g/mol
LogP4.78
Rot. Bonds9

About 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (PubChem CID 4264998) has the molecular formula C23H19ClIN3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
PubChem CID4264998
Molecular FormulaC23H19ClIN3O5
Molecular Weight579.78 g/mol
Exact Mass579.01
IUPAC Name3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(I)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H19ClIN3O5/c1-2-32-19-11-15(12-27-28-22(29)17-7-4-8-26-21(17)24)10-18(25)20(19)33-13-14-5-3-6-16(9-14)23(30)31/h3-12H,2,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyLYOYCPRONXLNLO-UHFFFAOYSA-N
XLogP4.78
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
2-chloro-N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3943827
2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3912707
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
2-chloro-N-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3515448
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126151980
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
2-chloro-N-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3467795
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
CID 126376552

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (CID 4264998) is 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is CCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(I)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
The InChIKey is LYOYCPRONXLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClIN3O5/c1-2-32-19-11-15(12-27-28-22(29)17-7-4-8-26-21(17)24)10-18(25)20(19)33-13-14-5-3-6-16(9-14)23(30)31/h3-12H,2,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?
3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid has a molecular weight of 579.78 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 4264998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).