ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate

C27H26FNO5S — CID 142836888

IUPACethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)C(CC1=CCCC=C1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h5,7-16,23H,3-4,6,17H2,1-2H3
InChIKeyQKNBPCBBXMLNAV-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.86
Rot. Bonds8

About ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate

ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 142836888) has the molecular formula C27H26FNO5S and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID142836888
Molecular FormulaC27H26FNO5S
Molecular Weight495.57 g/mol
Exact Mass495.15
IUPAC Nameethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)C(CC1=CCCC=C1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h5,7-16,23H,3-4,6,17H2,1-2H3
InChIKeyQKNBPCBBXMLNAV-UHFFFAOYSA-N
XLogP5.86
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 70337861
ethane;4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 142959263
[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl] acetate
CID 57275344
3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
CID 11949393
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
CID 19698612
4-[5-(4-fluorophenyl)-2-methyl-1,3-oxazol-4-yl]benzenesulfonamide
CID 19698542
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid
CID 70212383
2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid
CID 143009168
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 59992179
2-methyl-5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazole
CID 10041271
2-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxyacetamide
CID 22505621

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate (CID 142836888) is ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate is CCOC(=O)C(CC1=CCCC=C1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is QKNBPCBBXMLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h5,7-16,23H,3-4,6,17H2,1-2H3.
What are the key properties of ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate?
ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 495.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 142836888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).