[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate

C18H25IO3 — CID 137452771

IUPAC[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate
SMILESCCCC1(Oc2ccc(OC(=O)C(I)CC)cc2)CCCC1
InChIInChI=1S/C18H25IO3/c1-3-11-18(12-5-6-13-18)22-15-9-7-14(8-10-15)21-17(20)16(19)4-2/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyQXKDAWFJXIZAIP-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.30
Rot. Bonds7

About [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate

[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate (PubChem CID 137452771) has the molecular formula C18H25IO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate.

Molecular Properties

Compound Name[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate
PubChem CID137452771
Molecular FormulaC18H25IO3
Molecular Weight416.30 g/mol
Exact Mass416.08
IUPAC Name[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate
SMILESCCCC1(Oc2ccc(OC(=O)C(I)CC)cc2)CCCC1
InChIInChI=1S/C18H25IO3/c1-3-11-18(12-5-6-13-18)22-15-9-7-14(8-10-15)21-17(20)16(19)4-2/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyQXKDAWFJXIZAIP-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate?
The IUPAC name of [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate (CID 137452771) is [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate.
What is the SMILES notation for [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate?
The canonical SMILES for [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate is CCCC1(Oc2ccc(OC(=O)C(I)CC)cc2)CCCC1.
What is the InChIKey of [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate?
The InChIKey is QXKDAWFJXIZAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO3/c1-3-11-18(12-5-6-13-18)22-15-9-7-14(8-10-15)21-17(20)16(19)4-2/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate?
[4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate has a molecular weight of 416.30 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-propylcyclopentyl)oxyphenyl] 2-iodobutanoate is sourced from PubChem (CID 137452771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).