7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one

C22H27NO3S — CID 3011813

IUPAC7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCOc2ccc(C3=NCC(C)O3)cc2)s1
InChIInChI=1S/C22H27NO3S/c1-16-15-23-22(26-16)18-9-11-19(12-10-18)25-14-6-4-3-5-7-20(24)21-13-8-17(2)27-21/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyFBGWDZYDJRDRLR-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.43
Rot. Bonds10

About 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one

7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one (PubChem CID 3011813) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
PubChem CID3011813
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCOc2ccc(C3=NCC(C)O3)cc2)s1
InChIInChI=1S/C22H27NO3S/c1-16-15-23-22(26-16)18-9-11-19(12-10-18)25-14-6-4-3-5-7-20(24)21-13-8-17(2)27-21/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyFBGWDZYDJRDRLR-UHFFFAOYSA-N
XLogP5.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
CID 6479897
5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
CID 3011805
2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole
CID 67920084
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207
N-[4-(4-fluorophenoxy)butyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134056623
1-(5-methylthiophen-2-yl)-2-(4-propoxyphenoxy)ethanone
CID 43612371
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
N-[2-(4-chlorophenoxy)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116165
ethyl 3-chloro-4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]benzoate
CID 10070062
7-(4-hydroxyphenoxy)-1-(5-methyl-1,3,4-oxadiazol-2-yl)heptan-1-one
CID 25018606

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one?
The IUPAC name of 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one (CID 3011813) is 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one.
What is the SMILES notation for 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one?
The canonical SMILES for 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one is Cc1ccc(C(=O)CCCCCCOc2ccc(C3=NCC(C)O3)cc2)s1.
What is the InChIKey of 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one?
The InChIKey is FBGWDZYDJRDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16-15-23-22(26-16)18-9-11-19(12-10-18)25-14-6-4-3-5-7-20(24)21-13-8-17(2)27-21/h8-13,16H,3-7,14-15H2,1-2H3.
What are the key properties of 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one?
7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one has a molecular weight of 385.53 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one is sourced from PubChem (CID 3011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).