2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol

C91H111BCl2N2O16S2 — CID 159972960

IUPAC2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(C2=CCOCC2)cc1.COC(=O)c1ccc(C2CCOCC2)cc1.Clc1ncc(Cc2ccc(C3CCOCC3)cc2)s1.O=Cc1ccc(C2CCOCC2)cc1.OC(c1ccc(C2CCOCC2)cc1)c1cnc(Cl)s1.OCc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C15H16ClNO2S.C15H16ClNOS.C13H16O3.C13H14O3.C12H16O2.C12H14O2.C11H19BO3/c16-15-17-9-13(20-15)14(18)12-3-1-10(2-4-12)11-5-7-19-8-6-11;16-15-17-10-14(19-15)9-11-1-3-12(4-2-11)13-5-7-18-8-6-13;2*1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;2*13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-4,9,11,14,18H,5-8H2;1-4,10,13H,5-9H2;2-5,11H,6-9H2,1H3;2-6H,7-9H2,1H3;1-4,12-13H,5-9H2;1-4,9,12H,5-8H2;5H,6-8H2,1-4H3
InChIKeyOEUFGXPXTQMUGB-UHFFFAOYSA-N
MW1634.74 g/mol
LogP19.13
Rot. Bonds15

About 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol

2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol (PubChem CID 159972960) has the molecular formula C91H111BCl2N2O16S2 and a molecular weight of 1634.74 g/mol. Its IUPAC name is 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol.

Molecular Properties

Compound Name2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol
PubChem CID159972960
Molecular FormulaC91H111BCl2N2O16S2
Molecular Weight1634.74 g/mol
Exact Mass1632.68
IUPAC Name2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(C2=CCOCC2)cc1.COC(=O)c1ccc(C2CCOCC2)cc1.Clc1ncc(Cc2ccc(C3CCOCC3)cc2)s1.O=Cc1ccc(C2CCOCC2)cc1.OC(c1ccc(C2CCOCC2)cc1)c1cnc(Cl)s1.OCc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C15H16ClNO2S.C15H16ClNOS.C13H16O3.C13H14O3.C12H16O2.C12H14O2.C11H19BO3/c16-15-17-9-13(20-15)14(18)12-3-1-10(2-4-12)11-5-7-19-8-6-11;16-15-17-10-14(19-15)9-11-1-3-12(4-2-11)13-5-7-18-8-6-13;2*1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;2*13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-4,9,11,14,18H,5-8H2;1-4,10,13H,5-9H2;2-5,11H,6-9H2,1H3;2-6H,7-9H2,1H3;1-4,12-13H,5-9H2;1-4,9,12H,5-8H2;5H,6-8H2,1-4H3
InChIKeyOEUFGXPXTQMUGB-UHFFFAOYSA-N
XLogP19.13
TPSA218.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.74
LogP ≤ 519.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol with MolForge

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Related Compounds

2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-bromobenzoate;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate
CID 160967033
(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159032703
methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
CID 87417840
methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117378927
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
CID 166555025
CID 166555025

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol?
The IUPAC name of 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol (CID 159972960) is 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol.
What is the SMILES notation for 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol?
The canonical SMILES for 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol is CC1(C)OB(C2=CCOCC2)OC1(C)C.COC(=O)c1ccc(C2=CCOCC2)cc1.COC(=O)c1ccc(C2CCOCC2)cc1.Clc1ncc(Cc2ccc(C3CCOCC3)cc2)s1.O=Cc1ccc(C2CCOCC2)cc1.OC(c1ccc(C2CCOCC2)cc1)c1cnc(Cl)s1.OCc1ccc(C2CCOCC2)cc1.
What is the InChIKey of 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol?
The InChIKey is OEUFGXPXTQMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S.C15H16ClNOS.C13H16O3.C13H14O3.C12H16O2.C12H14O2.C11H19BO3/c16-15-17-9-13(20-15)14(18)12-3-1-10(2-4-12)11-5-7-19-8-6-11;16-15-17-10-14(19-15)9-11-1-3-12(4-2-11)13-5-7-18-8-6-13;2*1-15-13(14)12-4-2-10(3-5-12)11-6-8-16-9-7-11;2*13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-4,9,11,14,18H,5-8H2;1-4,10,13H,5-9H2;2-5,11H,6-9H2,1H3;2-6H,7-9H2,1H3;1-4,12-13H,5-9H2;1-4,9,12H,5-8H2;5H,6-8H2,1-4H3.
What are the key properties of 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol?
2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol has a molecular weight of 1634.74 g/mol, XLogP of 19.13, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazole;(2-chloro-1,3-thiazol-5-yl)-[4-(oxan-4-yl)phenyl]methanol;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 4-(3,6-dihydro-2H-pyran-4-yl)benzoate;methyl 4-(oxan-4-yl)benzoate;4-(oxan-4-yl)benzaldehyde;[4-(oxan-4-yl)phenyl]methanol is sourced from PubChem (CID 159972960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).