(4-iodophenyl) 3-butoxybenzoate

C17H17IO3 — CID 17086611

IUPAC(4-iodophenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc(I)cc2)c1
InChIInChI=1S/C17H17IO3/c1-2-3-11-20-16-6-4-5-13(12-16)17(19)21-15-9-7-14(18)8-10-15/h4-10,12H,2-3,11H2,1H3
InChIKeyQLLGRSUNMPEXIJ-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.69
Rot. Bonds6

About (4-iodophenyl) 3-butoxybenzoate

(4-iodophenyl) 3-butoxybenzoate (PubChem CID 17086611) has the molecular formula C17H17IO3 and a molecular weight of 396.22 g/mol. Its IUPAC name is (4-iodophenyl) 3-butoxybenzoate.

Molecular Properties

Compound Name(4-iodophenyl) 3-butoxybenzoate
PubChem CID17086611
Molecular FormulaC17H17IO3
Molecular Weight396.22 g/mol
Exact Mass396.02
IUPAC Name(4-iodophenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc(I)cc2)c1
InChIInChI=1S/C17H17IO3/c1-2-3-11-20-16-6-4-5-13(12-16)17(19)21-15-9-7-14(18)8-10-15/h4-10,12H,2-3,11H2,1H3
InChIKeyQLLGRSUNMPEXIJ-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(2-methylphenyl) 3-butoxybenzoate
CID 23012315
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
methyl 3-octoxybenzoate
CID 72706029
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3-butoxybenzoate?
The IUPAC name of (4-iodophenyl) 3-butoxybenzoate (CID 17086611) is (4-iodophenyl) 3-butoxybenzoate.
What is the SMILES notation for (4-iodophenyl) 3-butoxybenzoate?
The canonical SMILES for (4-iodophenyl) 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc(I)cc2)c1.
What is the InChIKey of (4-iodophenyl) 3-butoxybenzoate?
The InChIKey is QLLGRSUNMPEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO3/c1-2-3-11-20-16-6-4-5-13(12-16)17(19)21-15-9-7-14(18)8-10-15/h4-10,12H,2-3,11H2,1H3.
What are the key properties of (4-iodophenyl) 3-butoxybenzoate?
(4-iodophenyl) 3-butoxybenzoate has a molecular weight of 396.22 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3-butoxybenzoate is sourced from PubChem (CID 17086611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).