phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate

C25H27FO3S — CID 177111138

IUPACphenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2C3CCC(S3)C2C1
InChIInChI=1S/C25H27FO3S/c1-15(2)25(13-18-19(14-25)23-11-10-22(18)30-23)29-21-12-16(8-9-20(21)26)24(27)28-17-6-4-3-5-7-17/h3-9,12,15,18-19,22-23H,10-11,13-14H2,1-2H3
InChIKeyMNAWFGANTDZYOH-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.12
Rot. Bonds5

About phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate

phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate (PubChem CID 177111138) has the molecular formula C25H27FO3S and a molecular weight of 426.55 g/mol. Its IUPAC name is phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate.

Molecular Properties

Compound Namephenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate
PubChem CID177111138
Molecular FormulaC25H27FO3S
Molecular Weight426.55 g/mol
Exact Mass426.17
IUPAC Namephenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2C3CCC(S3)C2C1
InChIInChI=1S/C25H27FO3S/c1-15(2)25(13-18-19(14-25)23-11-10-22(18)30-23)29-21-12-16(8-9-20(21)26)24(27)28-17-6-4-3-5-7-17/h3-9,12,15,18-19,22-23H,10-11,13-14H2,1-2H3
InChIKeyMNAWFGANTDZYOH-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate with MolForge

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Related Compounds

phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
CID 177111762
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
4-fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177112139

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate?
The IUPAC name of phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate (CID 177111138) is phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate.
What is the SMILES notation for phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate?
The canonical SMILES for phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate is CC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2C3CCC(S3)C2C1.
What is the InChIKey of phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate?
The InChIKey is MNAWFGANTDZYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3S/c1-15(2)25(13-18-19(14-25)23-11-10-22(18)30-23)29-21-12-16(8-9-20(21)26)24(27)28-17-6-4-3-5-7-17/h3-9,12,15,18-19,22-23H,10-11,13-14H2,1-2H3.
What are the key properties of phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate?
phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate has a molecular weight of 426.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate is sourced from PubChem (CID 177111138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).