[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate

C21H21IO4 — CID 137452818

IUPAC[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1ccc(OC2(c3cc4ccc3o4)CCCC2)cc1
InChIInChI=1S/C21H21IO4/c1-2-18(22)20(23)25-14-5-7-15(8-6-14)26-21(11-3-4-12-21)17-13-16-9-10-19(17)24-16/h5-10,13,18H,2-4,11-12H2,1H3
InChIKeyLUYOMDAOYXOFKZ-UHFFFAOYSA-N
MW464.30 g/mol
LogP5.84
Rot. Bonds6

About [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate

[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate (PubChem CID 137452818) has the molecular formula C21H21IO4 and a molecular weight of 464.30 g/mol. Its IUPAC name is [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate.

Molecular Properties

Compound Name[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate
PubChem CID137452818
Molecular FormulaC21H21IO4
Molecular Weight464.30 g/mol
Exact Mass464.05
IUPAC Name[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate
SMILESCCC(I)C(=O)Oc1ccc(OC2(c3cc4ccc3o4)CCCC2)cc1
InChIInChI=1S/C21H21IO4/c1-2-18(22)20(23)25-14-5-7-15(8-6-14)26-21(11-3-4-12-21)17-13-16-9-10-19(17)24-16/h5-10,13,18H,2-4,11-12H2,1H3
InChIKeyLUYOMDAOYXOFKZ-UHFFFAOYSA-N
XLogP5.84
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.30
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate?
The IUPAC name of [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate (CID 137452818) is [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate.
What is the SMILES notation for [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate?
The canonical SMILES for [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate is CCC(I)C(=O)Oc1ccc(OC2(c3cc4ccc3o4)CCCC2)cc1.
What is the InChIKey of [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate?
The InChIKey is LUYOMDAOYXOFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO4/c1-2-18(22)20(23)25-14-5-7-15(8-6-14)26-21(11-3-4-12-21)17-13-16-9-10-19(17)24-16/h5-10,13,18H,2-4,11-12H2,1H3.
What are the key properties of [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate?
[4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate has a molecular weight of 464.30 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)cyclopentyl]oxyphenyl] 2-iodobutanoate is sourced from PubChem (CID 137452818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).