2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole

C17H17NO4S — CID 177395249

IUPAC2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
SMILESC=C(c1ccc(OC)cc1)C1Oc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C17H17NO4S/c1-12(13-8-10-14(21-2)11-9-13)17-18(23(3,19)20)15-6-4-5-7-16(15)22-17/h4-11,17H,1H2,2-3H3
InChIKeyXMCDVLHJLWVGEM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole

2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole (PubChem CID 177395249) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
PubChem CID177395249
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
SMILESC=C(c1ccc(OC)cc1)C1Oc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C17H17NO4S/c1-12(13-8-10-14(21-2)11-9-13)17-18(23(3,19)20)15-6-4-5-7-16(15)22-17/h4-11,17H,1H2,2-3H3
InChIKeyXMCDVLHJLWVGEM-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The IUPAC name of 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole (CID 177395249) is 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The canonical SMILES for 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole is C=C(c1ccc(OC)cc1)C1Oc2ccccc2N1S(C)(=O)=O.
What is the InChIKey of 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The InChIKey is XMCDVLHJLWVGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12(13-8-10-14(21-2)11-9-13)17-18(23(3,19)20)15-6-4-5-7-16(15)22-17/h4-11,17H,1H2,2-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole has a molecular weight of 331.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole is sourced from PubChem (CID 177395249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).