methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate

C18H17I2N3O4 — CID 3922281

IUPACmethyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(C=NNC(=O)Nc2ccccc2C)cc1I
InChIInChI=1S/C18H17I2N3O4/c1-11-5-3-4-6-15(11)22-18(25)23-21-9-12-7-13(19)17(14(20)8-12)27-10-16(24)26-2/h3-9H,10H2,1-2H3,(H2,22,23,25)
InChIKeyRDYKQJAQKLFLIY-UHFFFAOYSA-N
MW593.16 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3922281) has the molecular formula C18H17I2N3O4 and a molecular weight of 593.16 g/mol. Its IUPAC name is methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
PubChem CID3922281
Molecular FormulaC18H17I2N3O4
Molecular Weight593.16 g/mol
Exact Mass592.93
IUPAC Namemethyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(C=NNC(=O)Nc2ccccc2C)cc1I
InChIInChI=1S/C18H17I2N3O4/c1-11-5-3-4-6-15(11)22-18(25)23-21-9-12-7-13(19)17(14(20)8-12)27-10-16(24)26-2/h3-9H,10H2,1-2H3,(H2,22,23,25)
InChIKeyRDYKQJAQKLFLIY-UHFFFAOYSA-N
XLogP3.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.16
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
1-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3988071
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 3953279
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6065465
2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126269915
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
1-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3903034
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 4537992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate (CID 3922281) is methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1c(I)cc(C=NNC(=O)Nc2ccccc2C)cc1I.
What is the InChIKey of methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is RDYKQJAQKLFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17I2N3O4/c1-11-5-3-4-6-15(11)22-18(25)23-21-9-12-7-13(19)17(14(20)8-12)27-10-16(24)26-2/h3-9H,10H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 593.16 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3922281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).