1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one

C25H25NO4S — CID 67803955

IUPAC1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OCC(O)CSc2nc3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C25H25NO4S/c1-16(2)11-23(28)17-7-9-21(10-8-17)29-14-20(27)15-31-25-26-22-12-18-5-3-4-6-19(18)13-24(22)30-25/h3-10,12-13,16,20,27H,11,14-15H2,1-2H3
InChIKeySCVNSGOXCIYQGU-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.74
Rot. Bonds9

About 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one

1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one (PubChem CID 67803955) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one
PubChem CID67803955
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OCC(O)CSc2nc3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C25H25NO4S/c1-16(2)11-23(28)17-7-9-21(10-8-17)29-14-20(27)15-31-25-26-22-12-18-5-3-4-6-19(18)13-24(22)30-25/h3-10,12-13,16,20,27H,11,14-15H2,1-2H3
InChIKeySCVNSGOXCIYQGU-UHFFFAOYSA-N
XLogP5.74
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
CID 51223254
1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223145
1-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 51222930
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
CID 82289175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one (CID 67803955) is 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(OCC(O)CSc2nc3cc4ccccc4cc3o2)cc1.
What is the InChIKey of 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is SCVNSGOXCIYQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-16(2)11-23(28)17-7-9-21(10-8-17)29-14-20(27)15-31-25-26-22-12-18-5-3-4-6-19(18)13-24(22)30-25/h3-10,12-13,16,20,27H,11,14-15H2,1-2H3.
What are the key properties of 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one?
1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one has a molecular weight of 435.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 67803955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).