ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C23H20I2N2O5 — CID 126377347

IUPACethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I
InChIInChI=1S/C23H20I2N2O5/c1-3-31-21(28)13-32-22-18(24)8-14(9-19(22)25)12-26-27-23(29)17-10-15-6-4-5-7-16(15)11-20(17)30-2/h4-12H,3,13H2,1-2H3,(H,27,29)/b26-12-
InChIKeyHWHMZJVXHHWHBW-ZRGSRPPYSA-N
MW658.23 g/mol
LogP4.76
Rot. Bonds8

About ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126377347) has the molecular formula C23H20I2N2O5 and a molecular weight of 658.23 g/mol. Its IUPAC name is ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126377347
Molecular FormulaC23H20I2N2O5
Molecular Weight658.23 g/mol
Exact Mass657.95
IUPAC Nameethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I
InChIInChI=1S/C23H20I2N2O5/c1-3-31-21(28)13-32-22-18(24)8-14(9-19(22)25)12-26-27-23(29)17-10-15-6-4-5-7-16(15)11-20(17)30-2/h4-12H,3,13H2,1-2H3,(H,27,29)/b26-12-
InChIKeyHWHMZJVXHHWHBW-ZRGSRPPYSA-N
XLogP4.76
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377346
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378497
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 3995928
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 19061100
N-[(3-iodophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3092708
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(2-iodophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 2306154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126377347) is ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I.
What is the InChIKey of ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is HWHMZJVXHHWHBW-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H20I2N2O5/c1-3-31-21(28)13-32-22-18(24)8-14(9-19(22)25)12-26-27-23(29)17-10-15-6-4-5-7-16(15)11-20(17)30-2/h4-12H,3,13H2,1-2H3,(H,27,29)/b26-12-.
What are the key properties of ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 658.23 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126377347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).