1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone

C23H26FNO4 — CID 58335316

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C
InChIInChI=1S/C23H26FNO4/c1-12(2)23-25-19-14(4)18(15(5)26)20(27)22(21(19)29-23)28-11-10-13(3)16-6-8-17(24)9-7-16/h6-9,12-13,27H,10-11H2,1-5H3
InChIKeySXJTVTHSKDJYTP-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.88
Rot. Bonds7

About 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone

1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 58335316) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone
PubChem CID58335316
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C
InChIInChI=1S/C23H26FNO4/c1-12(2)23-25-19-14(4)18(15(5)26)20(27)22(21(19)29-23)28-11-10-13(3)16-6-8-17(24)9-7-16/h6-9,12-13,27H,10-11H2,1-5H3
InChIKeySXJTVTHSKDJYTP-UHFFFAOYSA-N
XLogP5.88
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone with MolForge

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Related Compounds

1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
CID 58335347
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
CID 59272432
1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
CID 44545926
1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
CID 59583510
1-[7-[1,3-bis(4-fluorophenyl)butoxy]-6-(2-bromoethoxy)-2,4-dimethyl-1,3-benzoxazol-5-yl]ethanone
CID 67069979
N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
CID 87349387
4,6,7-trimethyl-2-propan-2-yl-[1,3]oxazolo[5,4-c]pyridine
CID 58519669
1-[2-[4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methyl-6-prop-1-en-2-ylphenoxy]ethyl]-3,3-difluoroazetidine
CID 89190863
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone (CID 58335316) is 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1c(O)c(OCCC(C)c2ccc(F)cc2)c2oc(C(C)C)nc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is SXJTVTHSKDJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-12(2)23-25-19-14(4)18(15(5)26)20(27)22(21(19)29-23)28-11-10-13(3)16-6-8-17(24)9-7-16/h6-9,12-13,27H,10-11H2,1-5H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 399.46 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 58335316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).