1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone

C15H13I2NO3 — CID 25064589

IUPAC1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
SMILESCOc1ccc(Oc2c(I)cc(C(C)=O)cc2I)c(N)c1
InChIInChI=1S/C15H13I2NO3/c1-8(19)9-5-11(16)15(12(17)6-9)21-14-4-3-10(20-2)7-13(14)18/h3-7H,18H2,1-2H3
InChIKeyMHDVYXXSGAVQBB-UHFFFAOYSA-N
MW509.08 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone

1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone (PubChem CID 25064589) has the molecular formula C15H13I2NO3 and a molecular weight of 509.08 g/mol. Its IUPAC name is 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
PubChem CID25064589
Molecular FormulaC15H13I2NO3
Molecular Weight509.08 g/mol
Exact Mass508.90
IUPAC Name1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
SMILESCOc1ccc(Oc2c(I)cc(C(C)=O)cc2I)c(N)c1
InChIInChI=1S/C15H13I2NO3/c1-8(19)9-5-11(16)15(12(17)6-9)21-14-4-3-10(20-2)7-13(14)18/h3-7H,18H2,1-2H3
InChIKeyMHDVYXXSGAVQBB-UHFFFAOYSA-N
XLogP4.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
CID 87669253
1-(3-amino-5-iodo-4-methoxyphenyl)ethanone
CID 171027159
1-[3-amino-4-(3-methoxyphenoxy)phenyl]ethanone
CID 82132319
methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 15462368
2-[4-(2-amino-4-methoxyphenoxy)phenyl]ethanol
CID 107708398
4-(2-amino-4-methoxyphenoxy)phenol
CID 22117697
2-iodo-5-methoxyaniline
CID 11139508
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone
CID 143641108
2,5-dimethoxyaniline;molecular hydrogen
CID 159599481
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
(2-amino-4-methoxyphenyl) propanoate
CID 163982026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The IUPAC name of 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone (CID 25064589) is 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The canonical SMILES for 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone is COc1ccc(Oc2c(I)cc(C(C)=O)cc2I)c(N)c1.
What is the InChIKey of 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The InChIKey is MHDVYXXSGAVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13I2NO3/c1-8(19)9-5-11(16)15(12(17)6-9)21-14-4-3-10(20-2)7-13(14)18/h3-7H,18H2,1-2H3.
What are the key properties of 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone has a molecular weight of 509.08 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone is sourced from PubChem (CID 25064589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).