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

C30H26I4N2O6 — CID 87669253

IUPAC1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
SMILESCOc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N.COc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N
InChIInChI=1S/2C15H13I2NO3/c2*1-8(19)9-5-11(16)15(12(17)6-9)21-10-3-4-14(20-2)13(18)7-10/h2*3-7H,18H2,1-2H3
InChIKeyHZWBAESPKCUFCV-UHFFFAOYSA-N
MW1018.16 g/mol
LogP8.96
Rot. Bonds8

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

1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone (PubChem CID 87669253) has the molecular formula C30H26I4N2O6 and a molecular weight of 1018.16 g/mol. Its IUPAC name is 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
PubChem CID87669253
Molecular FormulaC30H26I4N2O6
Molecular Weight1018.16 g/mol
Exact Mass1017.80
IUPAC Name1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
SMILESCOc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N.COc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N
InChIInChI=1S/2C15H13I2NO3/c2*1-8(19)9-5-11(16)15(12(17)6-9)21-10-3-4-14(20-2)13(18)7-10/h2*3-7H,18H2,1-2H3
InChIKeyHZWBAESPKCUFCV-UHFFFAOYSA-N
XLogP8.96
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.16
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
CID 25064589
1-(3-amino-5-iodo-4-methoxyphenyl)ethanone
CID 171027159
1-[3-amino-4-(3-methoxyphenoxy)phenyl]ethanone
CID 82132319
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
6-(3-amino-4-methoxyphenoxy)pyridine-3-carboxamide
CID 103202001
2,5-dimethoxyaniline;molecular hydrogen
CID 159599481
2-methoxy-5-propan-2-yloxyaniline
CID 10081024
methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 15462368
2-methoxy-5-(4-propan-2-yloxyphenoxy)aniline
CID 166073807
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
1-(3-amino-4-hydroxy-5-iodophenyl)ethanone
CID 171026761
5-[4-(difluoromethyl)phenoxy]-2-methoxyaniline
CID 166073803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The IUPAC name of 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone (CID 87669253) is 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The canonical SMILES for 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone is COc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N.COc1ccc(Oc2c(I)cc(C(C)=O)cc2I)cc1N.
What is the InChIKey of 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
The InChIKey is HZWBAESPKCUFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13I2NO3/c2*1-8(19)9-5-11(16)15(12(17)6-9)21-10-3-4-14(20-2)13(18)7-10/h2*3-7H,18H2,1-2H3.
What are the key properties of 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone?
1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone has a molecular weight of 1018.16 g/mol, XLogP of 8.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone is sourced from PubChem (CID 87669253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).