1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol

C73H76O11 — CID 87539889

IUPAC1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC2CO2)cc1)c1ccc(C(C)(c2ccc(OCC(O)COc3ccc(C(C)(c4ccc(OCC5CO5)cc4)c4ccc(C(C)(C)c5ccc(OCC6CO6)cc5)cc4)cc3)cc2)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C73H76O11/c1-70(2,51-15-27-62(28-16-51)77-41-66-45-81-66)49-7-11-53(12-8-49)72(5,57-23-35-64(36-24-57)79-43-68-47-83-68)55-19-31-60(32-20-55)75-39-59(74)40-76-61-33-21-56(22-34-61)73(6,58-25-37-65(38-26-58)80-44-69-48-84-69)54-13-9-50(10-14-54)71(3,4)52-17-29-63(30-18-52)78-42-67-46-82-67/h7-38,59,66-69,74H,39-48H2,1-6H3
InChIKeyUADFTMJGFBALAH-UHFFFAOYSA-N
MW1129.40 g/mol
LogP12.98
Rot. Bonds28

About 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol

1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol (PubChem CID 87539889) has the molecular formula C73H76O11 and a molecular weight of 1129.40 g/mol. Its IUPAC name is 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
PubChem CID87539889
Molecular FormulaC73H76O11
Molecular Weight1129.40 g/mol
Exact Mass1128.54
IUPAC Name1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC2CO2)cc1)c1ccc(C(C)(c2ccc(OCC(O)COc3ccc(C(C)(c4ccc(OCC5CO5)cc4)c4ccc(C(C)(C)c5ccc(OCC6CO6)cc5)cc4)cc3)cc2)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C73H76O11/c1-70(2,51-15-27-62(28-16-51)77-41-66-45-81-66)49-7-11-53(12-8-49)72(5,57-23-35-64(36-24-57)79-43-68-47-83-68)55-19-31-60(32-20-55)75-39-59(74)40-76-61-33-21-56(22-34-61)73(6,58-25-37-65(38-26-58)80-44-69-48-84-69)54-13-9-50(10-14-54)71(3,4)52-17-29-63(30-18-52)78-42-67-46-82-67/h7-38,59,66-69,74H,39-48H2,1-6H3
InChIKeyUADFTMJGFBALAH-UHFFFAOYSA-N
XLogP12.98
TPSA125.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.40
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol (CID 87539889) is 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(C(C)(c2ccc(OCC(O)COc3ccc(C(C)(c4ccc(OCC5CO5)cc4)c4ccc(C(C)(C)c5ccc(OCC6CO6)cc5)cc4)cc3)cc2)c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?
The InChIKey is UADFTMJGFBALAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H76O11/c1-70(2,51-15-27-62(28-16-51)77-41-66-45-81-66)49-7-11-53(12-8-49)72(5,57-23-35-64(36-24-57)79-43-68-47-83-68)55-19-31-60(32-20-55)75-39-59(74)40-76-61-33-21-56(22-34-61)73(6,58-25-37-65(38-26-58)80-44-69-48-84-69)54-13-9-50(10-14-54)71(3,4)52-17-29-63(30-18-52)78-42-67-46-82-67/h7-38,59,66-69,74H,39-48H2,1-6H3.
What are the key properties of 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol has a molecular weight of 1129.40 g/mol, XLogP of 12.98, 28 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 87539889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).