(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole

C11H10ClFINO2 — CID 70235439

IUPAC(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole
SMILESFc1ccc(OCC[C@H]2COC(I)=N2)c(Cl)c1
InChIInChI=1S/C11H10ClFINO2/c12-9-5-7(13)1-2-10(9)16-4-3-8-6-17-11(14)15-8/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyIKZCZISYUXDSJF-QMMMGPOBSA-N
MW369.56 g/mol
LogP3.44
Rot. Bonds4

About (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole

(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole (PubChem CID 70235439) has the molecular formula C11H10ClFINO2 and a molecular weight of 369.56 g/mol. Its IUPAC name is (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole
PubChem CID70235439
Molecular FormulaC11H10ClFINO2
Molecular Weight369.56 g/mol
Exact Mass368.94
IUPAC Name(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole
SMILESFc1ccc(OCC[C@H]2COC(I)=N2)c(Cl)c1
InChIInChI=1S/C11H10ClFINO2/c12-9-5-7(13)1-2-10(9)16-4-3-8-6-17-11(14)15-8/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyIKZCZISYUXDSJF-QMMMGPOBSA-N
XLogP3.44
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,3-dioxolane
CID 82086347
4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 19041214
2-(2-chloro-4-fluorophenoxy)ethanethiol
CID 79019887
4-(2-chloro-4-fluorophenoxy)butan-1-amine
CID 60971169
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076
2-chloro-1-[2-(2-chloroethoxy)ethoxy]-4-fluorobenzene
CID 63665649
N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
4-[(2,4-difluorophenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 68714282
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
CID 167875464
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole (CID 70235439) is (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole is Fc1ccc(OCC[C@H]2COC(I)=N2)c(Cl)c1.
What is the InChIKey of (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole?
The InChIKey is IKZCZISYUXDSJF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClFINO2/c12-9-5-7(13)1-2-10(9)16-4-3-8-6-17-11(14)15-8/h1-2,5,8H,3-4,6H2/t8-/m0/s1.
What are the key properties of (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole?
(4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole has a molecular weight of 369.56 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-iodo-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 70235439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).