(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate

C18H23NO5S — CID 121440121

IUPAC(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
SMILESCc1cc(OC(C)C)c(COS(C)(=O)=O)c(OCc2ccccc2)n1
InChIInChI=1S/C18H23NO5S/c1-13(2)24-17-10-14(3)19-18(16(17)12-23-25(4,20)21)22-11-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3
InChIKeyXUOBSXMUNJORIY-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.23
Rot. Bonds8

About (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate

(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate (PubChem CID 121440121) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
PubChem CID121440121
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
SMILESCc1cc(OC(C)C)c(COS(C)(=O)=O)c(OCc2ccccc2)n1
InChIInChI=1S/C18H23NO5S/c1-13(2)24-17-10-14(3)19-18(16(17)12-23-25(4,20)21)22-11-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3
InChIKeyXUOBSXMUNJORIY-UHFFFAOYSA-N
XLogP3.23
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-butan-2-yloxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl methanesulfinate
CID 126599269
[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methanamine
CID 139543711
(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
CID 135328659
[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57235929
N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]propan-2-amine
CID 62291538
benzyl methanesulfonate;formaldehyde
CID 175233269
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90246131
[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57296367
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
CID 86723750
1-(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)ethanone
CID 118546342
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
(3-amino-6-methyl-2-phenylmethoxy-4-pyridinyl)methanol
CID 139508361

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate?
The IUPAC name of (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate (CID 121440121) is (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate is Cc1cc(OC(C)C)c(COS(C)(=O)=O)c(OCc2ccccc2)n1.
What is the InChIKey of (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate?
The InChIKey is XUOBSXMUNJORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-13(2)24-17-10-14(3)19-18(16(17)12-23-25(4,20)21)22-11-15-8-6-5-7-9-15/h5-10,13H,11-12H2,1-4H3.
What are the key properties of (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate?
(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate has a molecular weight of 365.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 121440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).