2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate

C44H45FO6S — CID 134580065

IUPAC2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC2CCC(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccc(F)cc4)cc3)CC2)cc1
InChIInChI=1S/C44H45FO6S/c1-31-7-23-41(24-8-31)52(46,47)50-28-27-48-37-18-20-39(21-19-37)51-38-16-11-34(12-17-38)44-42(33-9-14-36(45)15-10-33)25-13-35-29-40(22-26-43(35)44)49-30-32-5-3-2-4-6-32/h2-12,14-17,22-24,26,29,37,39,42,44H,13,18-21,25,27-28,30H2,1H3
InChIKeyVIVNNADGVUULBF-UHFFFAOYSA-N
MW720.90 g/mol
LogP9.69
Rot. Bonds13

About 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate

2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate (PubChem CID 134580065) has the molecular formula C44H45FO6S and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate
PubChem CID134580065
Molecular FormulaC44H45FO6S
Molecular Weight720.90 g/mol
Exact Mass720.29
IUPAC Name2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC2CCC(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccc(F)cc4)cc3)CC2)cc1
InChIInChI=1S/C44H45FO6S/c1-31-7-23-41(24-8-31)52(46,47)50-28-27-48-37-18-20-39(21-19-37)51-38-16-11-34(12-17-38)44-42(33-9-14-36(45)15-10-33)25-13-35-29-40(22-26-43(35)44)49-30-32-5-3-2-4-6-32/h2-12,14-17,22-24,26,29,37,39,42,44H,13,18-21,25,27-28,30H2,1H3
InChIKeyVIVNNADGVUULBF-UHFFFAOYSA-N
XLogP9.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate (CID 134580065) is 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC2CCC(Oc3ccc(C4c5ccc(OCc6ccccc6)cc5CCC4c4ccc(F)cc4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate?
The InChIKey is VIVNNADGVUULBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FO6S/c1-31-7-23-41(24-8-31)52(46,47)50-28-27-48-37-18-20-39(21-19-37)51-38-16-11-34(12-17-38)44-42(33-9-14-36(45)15-10-33)25-13-35-29-40(22-26-43(35)44)49-30-32-5-3-2-4-6-32/h2-12,14-17,22-24,26,29,37,39,42,44H,13,18-21,25,27-28,30H2,1H3.
What are the key properties of 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate?
2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate has a molecular weight of 720.90 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134580065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).