methyl 4-[4-(4-iodophenyl)phenoxy]butanoate

C17H17IO3 — CID 43378252

IUPACmethyl 4-[4-(4-iodophenyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2ccc(I)cc2)cc1
InChIInChI=1S/C17H17IO3/c1-20-17(19)3-2-12-21-16-10-6-14(7-11-16)13-4-8-15(18)9-5-13/h4-11H,2-3,12H2,1H3
InChIKeyVHHFPWOXXYUFAU-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-[4-(4-iodophenyl)phenoxy]butanoate

methyl 4-[4-(4-iodophenyl)phenoxy]butanoate (PubChem CID 43378252) has the molecular formula C17H17IO3 and a molecular weight of 396.22 g/mol. Its IUPAC name is methyl 4-[4-(4-iodophenyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-iodophenyl)phenoxy]butanoate
PubChem CID43378252
Molecular FormulaC17H17IO3
Molecular Weight396.22 g/mol
Exact Mass396.02
IUPAC Namemethyl 4-[4-(4-iodophenyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2ccc(I)cc2)cc1
InChIInChI=1S/C17H17IO3/c1-20-17(19)3-2-12-21-16-10-6-14(7-11-16)13-4-8-15(18)9-5-13/h4-11H,2-3,12H2,1H3
InChIKeyVHHFPWOXXYUFAU-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(4-iodophenyl)phenoxy]butanoate 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 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
CID 134033355
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
5-(4-iodophenoxy)pentanoic acid
CID 22915460
1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
methyl 4-[4-[1-(methylamino)propyl]phenoxy]butanoate
CID 60889536
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate
CID 111337634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-iodophenyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[4-(4-iodophenyl)phenoxy]butanoate (CID 43378252) is methyl 4-[4-(4-iodophenyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(4-iodophenyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(4-iodophenyl)phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2ccc(I)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-iodophenyl)phenoxy]butanoate?
The InChIKey is VHHFPWOXXYUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO3/c1-20-17(19)3-2-12-21-16-10-6-14(7-11-16)13-4-8-15(18)9-5-13/h4-11H,2-3,12H2,1H3.
What are the key properties of methyl 4-[4-(4-iodophenyl)phenoxy]butanoate?
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate has a molecular weight of 396.22 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-iodophenyl)phenoxy]butanoate is sourced from PubChem (CID 43378252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).