1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one

C19H18FNO3 — CID 58778450

IUPAC1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)C)ccc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C19H18FNO3/c1-11(2)16(22)8-12-4-6-14(18(9-12)23-3)19-21-15-10-13(20)5-7-17(15)24-19/h4-7,9-11H,8H2,1-3H3
InChIKeyYQBHZVYQBBAREW-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one

1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one (PubChem CID 58778450) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one
PubChem CID58778450
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)C)ccc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C19H18FNO3/c1-11(2)16(22)8-12-4-6-14(18(9-12)23-3)19-21-15-10-13(20)5-7-17(15)24-19/h4-7,9-11H,8H2,1-3H3
InChIKeyYQBHZVYQBBAREW-UHFFFAOYSA-N
XLogP4.41
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one (CID 58778450) is 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one is COc1cc(CC(=O)C(C)C)ccc1-c1nc2cc(F)ccc2o1.
What is the InChIKey of 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one?
The InChIKey is YQBHZVYQBBAREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-11(2)16(22)8-12-4-6-14(18(9-12)23-3)19-21-15-10-13(20)5-7-17(15)24-19/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one?
1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one has a molecular weight of 327.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 58778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).