3-iodopropyl 9H-xanthene-9-carboxylate

C17H15IO3 — CID 59786786

IUPAC3-iodopropyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCCI)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H15IO3/c18-10-5-11-20-17(19)16-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)16/h1-4,6-9,16H,5,10-11H2
InChIKeySSTHYNADEKOLPX-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.29
Rot. Bonds4

About 3-iodopropyl 9H-xanthene-9-carboxylate

3-iodopropyl 9H-xanthene-9-carboxylate (PubChem CID 59786786) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is 3-iodopropyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name3-iodopropyl 9H-xanthene-9-carboxylate
PubChem CID59786786
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name3-iodopropyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCCI)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H15IO3/c18-10-5-11-20-17(19)16-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)16/h1-4,6-9,16H,5,10-11H2
InChIKeySSTHYNADEKOLPX-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 9H-xanthene-9-carboxylate?
The IUPAC name of 3-iodopropyl 9H-xanthene-9-carboxylate (CID 59786786) is 3-iodopropyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 3-iodopropyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 3-iodopropyl 9H-xanthene-9-carboxylate is O=C(OCCCI)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-iodopropyl 9H-xanthene-9-carboxylate?
The InChIKey is SSTHYNADEKOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c18-10-5-11-20-17(19)16-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)16/h1-4,6-9,16H,5,10-11H2.
What are the key properties of 3-iodopropyl 9H-xanthene-9-carboxylate?
3-iodopropyl 9H-xanthene-9-carboxylate has a molecular weight of 394.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 59786786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).