1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene

C36H50O5 — CID 54202072

IUPAC1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene
SMILESCc1cc(Cc2ccc(OC(C)C)cc2OC(C)C)c(OC(C)C)c(Cc2ccc(OC(C)C)cc2OC(C)C)c1
InChIInChI=1S/C36H50O5/c1-22(2)37-32-14-12-28(34(20-32)39-24(5)6)18-30-16-27(11)17-31(36(30)41-26(9)10)19-29-13-15-33(38-23(3)4)21-35(29)40-25(7)8/h12-17,20-26H,18-19H2,1-11H3
InChIKeyPPYLSDSVPXCWRN-UHFFFAOYSA-N
MW562.79 g/mol
LogP9.11
Rot. Bonds14

About 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene

1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene (PubChem CID 54202072) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene
PubChem CID54202072
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene
SMILESCc1cc(Cc2ccc(OC(C)C)cc2OC(C)C)c(OC(C)C)c(Cc2ccc(OC(C)C)cc2OC(C)C)c1
InChIInChI=1S/C36H50O5/c1-22(2)37-32-14-12-28(34(20-32)39-24(5)6)18-30-16-27(11)17-31(36(30)41-26(9)10)19-29-13-15-33(38-23(3)4)21-35(29)40-25(7)8/h12-17,20-26H,18-19H2,1-11H3
InChIKeyPPYLSDSVPXCWRN-UHFFFAOYSA-N
XLogP9.11
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene?
The IUPAC name of 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene (CID 54202072) is 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene.
What is the SMILES notation for 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene?
The canonical SMILES for 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene is Cc1cc(Cc2ccc(OC(C)C)cc2OC(C)C)c(OC(C)C)c(Cc2ccc(OC(C)C)cc2OC(C)C)c1.
What is the InChIKey of 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene?
The InChIKey is PPYLSDSVPXCWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O5/c1-22(2)37-32-14-12-28(34(20-32)39-24(5)6)18-30-16-27(11)17-31(36(30)41-26(9)10)19-29-13-15-33(38-23(3)4)21-35(29)40-25(7)8/h12-17,20-26H,18-19H2,1-11H3.
What are the key properties of 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene?
1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene has a molecular weight of 562.79 g/mol, XLogP of 9.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[2,4-di(propan-2-yloxy)phenyl]methyl]-5-methyl-2-propan-2-yloxybenzene is sourced from PubChem (CID 54202072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).