[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate

C45H54O10 — CID 70404236

IUPAC[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate
SMILESCCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.CCOc1ccc(-c2ccc(C3(O)CCC(OC(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C23H28O5.C22H26O5/c1-3-26-20-11-7-18(8-12-20)17-5-9-19(10-6-17)23(25)15-13-21(14-16-23)28-22(24)27-4-2;1-3-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)14-12-20(13-15-22)27-21(23)25-2/h5-12,21,25H,3-4,13-16H2,1-2H3;4-11,20,24H,3,12-15H2,1-2H3
InChIKeyWJEPPPFVMBUPOJ-UHFFFAOYSA-N
MW754.92 g/mol
LogP9.72
Rot. Bonds11

About [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate

[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate (PubChem CID 70404236) has the molecular formula C45H54O10 and a molecular weight of 754.92 g/mol. Its IUPAC name is [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate
PubChem CID70404236
Molecular FormulaC45H54O10
Molecular Weight754.92 g/mol
Exact Mass754.37
IUPAC Name[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate
SMILESCCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.CCOc1ccc(-c2ccc(C3(O)CCC(OC(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C23H28O5.C22H26O5/c1-3-26-20-11-7-18(8-12-20)17-5-9-19(10-6-17)23(25)15-13-21(14-16-23)28-22(24)27-4-2;1-3-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)14-12-20(13-15-22)27-21(23)25-2/h5-12,21,25H,3-4,13-16H2,1-2H3;4-11,20,24H,3,12-15H2,1-2H3
InChIKeyWJEPPPFVMBUPOJ-UHFFFAOYSA-N
XLogP9.72
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate?
The IUPAC name of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate (CID 70404236) is [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate.
What is the SMILES notation for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate?
The canonical SMILES for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate is CCOC(=O)OC1CCC(O)(c2ccc(-c3ccc(OCC)cc3)cc2)CC1.CCOc1ccc(-c2ccc(C3(O)CCC(OC(=O)OC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate?
The InChIKey is WJEPPPFVMBUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5.C22H26O5/c1-3-26-20-11-7-18(8-12-20)17-5-9-19(10-6-17)23(25)15-13-21(14-16-23)28-22(24)27-4-2;1-3-26-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(24)14-12-20(13-15-22)27-21(23)25-2/h5-12,21,25H,3-4,13-16H2,1-2H3;4-11,20,24H,3,12-15H2,1-2H3.
What are the key properties of [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate?
[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate has a molecular weight of 754.92 g/mol, XLogP of 9.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] ethyl carbonate;[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] methyl carbonate is sourced from PubChem (CID 70404236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).