ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate

C23H25FIN3O6 — CID 4541109

IUPACethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C23H25FIN3O6/c1-4-32-19-11-15(10-17(25)21(19)34-13-20(29)33-5-2)12-26-28-23(31)14(3)22(30)27-18-9-7-6-8-16(18)24/h6-12,14H,4-5,13H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyFMOKMWAJHXWQET-UHFFFAOYSA-N
MW585.37 g/mol
LogP3.50
Rot. Bonds11

About ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate

ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 4541109) has the molecular formula C23H25FIN3O6 and a molecular weight of 585.37 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
PubChem CID4541109
Molecular FormulaC23H25FIN3O6
Molecular Weight585.37 g/mol
Exact Mass585.08
IUPAC Nameethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C23H25FIN3O6/c1-4-32-19-11-15(10-17(25)21(19)34-13-20(29)33-5-2)12-26-28-23(31)14(3)22(30)27-18-9-7-6-8-16(18)24/h6-12,14H,4-5,13H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyFMOKMWAJHXWQET-UHFFFAOYSA-N
XLogP3.50
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

Analyze ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate with MolForge

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Related Compounds

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 135716563
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 4210486
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126010427
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3972220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate (CID 4541109) is ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)cc1OCC.
What is the InChIKey of ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The InChIKey is FMOKMWAJHXWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FIN3O6/c1-4-32-19-11-15(10-17(25)21(19)34-13-20(29)33-5-2)12-26-28-23(31)14(3)22(30)27-18-9-7-6-8-16(18)24/h6-12,14H,4-5,13H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate?
ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 585.37 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 4541109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).