5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol

C16H13ClF2N2O3 — CID 155414361

IUPAC5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol
SMILESCOc1ccc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1
InChIInChI=1S/C16H13ClF2N2O3/c1-23-14-7-6-12(9-20-14)10-2-4-11(5-3-10)13-8-15(22,24-21-13)16(17,18)19/h2-7,9,22H,8H2,1H3
InChIKeyLIKQZBQQOPZCSG-UHFFFAOYSA-N
MW354.74 g/mol
LogP3.40
Rot. Bonds4

About 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol

5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol (PubChem CID 155414361) has the molecular formula C16H13ClF2N2O3 and a molecular weight of 354.74 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol
PubChem CID155414361
Molecular FormulaC16H13ClF2N2O3
Molecular Weight354.74 g/mol
Exact Mass354.06
IUPAC Name5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol
SMILESCOc1ccc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1
InChIInChI=1S/C16H13ClF2N2O3/c1-23-14-7-6-12(9-20-14)10-2-4-11(5-3-10)13-8-15(22,24-21-13)16(17,18)19/h2-7,9,22H,8H2,1H3
InChIKeyLIKQZBQQOPZCSG-UHFFFAOYSA-N
XLogP3.40
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol (CID 155414361) is 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol is COc1ccc(-c2ccc(C3=NOC(O)(C(F)(F)Cl)C3)cc2)cn1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol?
The InChIKey is LIKQZBQQOPZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O3/c1-23-14-7-6-12(9-20-14)10-2-4-11(5-3-10)13-8-15(22,24-21-13)16(17,18)19/h2-7,9,22H,8H2,1H3.
What are the key properties of 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol?
5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol has a molecular weight of 354.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-[4-(6-methoxy-3-pyridinyl)phenyl]-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155414361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).