methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C18H16BrIN2O5 — CID 124537111

IUPACmethyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C18H16BrIN2O5/c1-25-15-8-11(7-14(20)17(15)27-10-16(23)26-2)9-21-22-18(24)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-
InChIKeyPMEQDWOBODWCNG-NKVSQWTQSA-N
MW547.14 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 124537111) has the molecular formula C18H16BrIN2O5 and a molecular weight of 547.14 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID124537111
Molecular FormulaC18H16BrIN2O5
Molecular Weight547.14 g/mol
Exact Mass545.93
IUPAC Namemethyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C18H16BrIN2O5/c1-25-15-8-11(7-14(20)17(15)27-10-16(23)26-2)9-21-22-18(24)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-
InChIKeyPMEQDWOBODWCNG-NKVSQWTQSA-N
XLogP3.38
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.14
LogP ≤ 53.38
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'}

Analyze methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 124602192
2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245274
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4689927
ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126377347
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 124537111) is methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=N\NC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is PMEQDWOBODWCNG-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H16BrIN2O5/c1-25-15-8-11(7-14(20)17(15)27-10-16(23)26-2)9-21-22-18(24)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-.
What are the key properties of methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 547.14 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 124537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).