(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone

C17H14ClIO3 — CID 59423635

IUPAC(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
InChIKeyWBBJCIOCSVFCNI-AWEZNQCLSA-N
MW428.65 g/mol
LogP4.34
Rot. Bonds4

About (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone

(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone (PubChem CID 59423635) has the molecular formula C17H14ClIO3 and a molecular weight of 428.65 g/mol. Its IUPAC name is (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
PubChem CID59423635
Molecular FormulaC17H14ClIO3
Molecular Weight428.65 g/mol
Exact Mass427.97
IUPAC Name(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
InChIKeyWBBJCIOCSVFCNI-AWEZNQCLSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone?
The IUPAC name of (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone (CID 59423635) is (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone.
What is the SMILES notation for (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone?
The canonical SMILES for (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone is O=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(I)ccc1Cl.
What is the InChIKey of (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone?
The InChIKey is WBBJCIOCSVFCNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1.
What are the key properties of (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone?
(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone has a molecular weight of 428.65 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone is sourced from PubChem (CID 59423635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).