(4-iodophenyl) 4-(3-methylbutoxy)benzoate

C18H19IO3 — CID 17086604

IUPAC(4-iodophenyl) 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)Oc2ccc(I)cc2)cc1
InChIInChI=1S/C18H19IO3/c1-13(2)11-12-21-16-7-3-14(4-8-16)18(20)22-17-9-5-15(19)6-10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyXFWQZSZEUYZCQD-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.94
Rot. Bonds6

About (4-iodophenyl) 4-(3-methylbutoxy)benzoate

(4-iodophenyl) 4-(3-methylbutoxy)benzoate (PubChem CID 17086604) has the molecular formula C18H19IO3 and a molecular weight of 410.25 g/mol. Its IUPAC name is (4-iodophenyl) 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name(4-iodophenyl) 4-(3-methylbutoxy)benzoate
PubChem CID17086604
Molecular FormulaC18H19IO3
Molecular Weight410.25 g/mol
Exact Mass410.04
IUPAC Name(4-iodophenyl) 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)Oc2ccc(I)cc2)cc1
InChIInChI=1S/C18H19IO3/c1-13(2)11-12-21-16-7-3-14(4-8-16)18(20)22-17-9-5-15(19)6-10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyXFWQZSZEUYZCQD-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
1-iodo-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 63530619
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
CID 4732934
[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 4-(3-methylbutoxy)benzoate?
The IUPAC name of (4-iodophenyl) 4-(3-methylbutoxy)benzoate (CID 17086604) is (4-iodophenyl) 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for (4-iodophenyl) 4-(3-methylbutoxy)benzoate?
The canonical SMILES for (4-iodophenyl) 4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)Oc2ccc(I)cc2)cc1.
What is the InChIKey of (4-iodophenyl) 4-(3-methylbutoxy)benzoate?
The InChIKey is XFWQZSZEUYZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO3/c1-13(2)11-12-21-16-7-3-14(4-8-16)18(20)22-17-9-5-15(19)6-10-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of (4-iodophenyl) 4-(3-methylbutoxy)benzoate?
(4-iodophenyl) 4-(3-methylbutoxy)benzoate has a molecular weight of 410.25 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 17086604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).