4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate

C93H96F3N3O11S — CID 157423968

IUPAC4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1.O=S(=O)(Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1)C(F)(F)F.Oc1ccc(C(c2ccc(O)cc2)C2CCCC2)cc1.Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1
InChIInChI=1S/C26H27NO3.C25H24F3NO4S.C24H25NO2.C18H20O2/c1-29-26(28)22-11-9-20(10-12-22)25(19-6-2-3-7-19)21-13-15-24(16-14-21)30-18-23-8-4-5-17-27-23;26-25(27,28)34(30,31)33-23-14-10-20(11-15-23)24(18-5-1-2-6-18)19-8-12-22(13-9-19)32-17-21-7-3-4-16-29-21;26-22-12-8-19(9-13-22)24(18-5-1-2-6-18)20-10-14-23(15-11-20)27-17-21-7-3-4-16-25-21;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15/h4-5,8-17,19,25H,2-3,6-7,18H2,1H3;3-4,7-16,18,24H,1-2,5-6,17H2;3-4,7-16,18,24,26H,1-2,5-6,17H2;5-13,18-20H,1-4H2
InChIKeyBPSYOVFMRGNBOS-UHFFFAOYSA-N
MW1520.86 g/mol
LogP22.09
Rot. Bonds24

About 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate

4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate (PubChem CID 157423968) has the molecular formula C93H96F3N3O11S and a molecular weight of 1520.86 g/mol. Its IUPAC name is 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate.

Molecular Properties

Compound Name4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
PubChem CID157423968
Molecular FormulaC93H96F3N3O11S
Molecular Weight1520.86 g/mol
Exact Mass1519.67
IUPAC Name4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1.O=S(=O)(Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1)C(F)(F)F.Oc1ccc(C(c2ccc(O)cc2)C2CCCC2)cc1.Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1
InChIInChI=1S/C26H27NO3.C25H24F3NO4S.C24H25NO2.C18H20O2/c1-29-26(28)22-11-9-20(10-12-22)25(19-6-2-3-7-19)21-13-15-24(16-14-21)30-18-23-8-4-5-17-27-23;26-25(27,28)34(30,31)33-23-14-10-20(11-15-23)24(18-5-1-2-6-18)19-8-12-22(13-9-19)32-17-21-7-3-4-16-29-21;26-22-12-8-19(9-13-22)24(18-5-1-2-6-18)20-10-14-23(15-11-20)27-17-21-7-3-4-16-25-21;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15/h4-5,8-17,19,25H,2-3,6-7,18H2,1H3;3-4,7-16,18,24H,1-2,5-6,17H2;3-4,7-16,18,24,26H,1-2,5-6,17H2;5-13,18-20H,1-4H2
InChIKeyBPSYOVFMRGNBOS-UHFFFAOYSA-N
XLogP22.09
TPSA196.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.86
LogP ≤ 522.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The IUPAC name of 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate (CID 157423968) is 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate.
What is the SMILES notation for 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The canonical SMILES for 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate is COC(=O)c1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1.O=S(=O)(Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1)C(F)(F)F.Oc1ccc(C(c2ccc(O)cc2)C2CCCC2)cc1.Oc1ccc(C(c2ccc(OCc3ccccn3)cc2)C2CCCC2)cc1.
What is the InChIKey of 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
The InChIKey is BPSYOVFMRGNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3.C25H24F3NO4S.C24H25NO2.C18H20O2/c1-29-26(28)22-11-9-20(10-12-22)25(19-6-2-3-7-19)21-13-15-24(16-14-21)30-18-23-8-4-5-17-27-23;26-25(27,28)34(30,31)33-23-14-10-20(11-15-23)24(18-5-1-2-6-18)19-8-12-22(13-9-19)32-17-21-7-3-4-16-29-21;26-22-12-8-19(9-13-22)24(18-5-1-2-6-18)20-10-14-23(15-11-20)27-17-21-7-3-4-16-25-21;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15/h4-5,8-17,19,25H,2-3,6-7,18H2,1H3;3-4,7-16,18,24H,1-2,5-6,17H2;3-4,7-16,18,24,26H,1-2,5-6,17H2;5-13,18-20H,1-4H2.
What are the key properties of 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate?
4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate has a molecular weight of 1520.86 g/mol, XLogP of 22.09, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl-(4-hydroxyphenyl)methyl]phenol;4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenol;[4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]phenyl] trifluoromethanesulfonate;methyl 4-[cyclopentyl-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoate is sourced from PubChem (CID 157423968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).