2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol

C46H44O8 — CID 59203452

IUPAC2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol
SMILESCCOC1OC(Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O1
InChIInChI=1S/C46H44O8/c1-2-48-46-53-44(28-39-40(47)26-38(49-29-33-15-7-3-8-16-33)27-42(39)51-31-35-19-11-5-12-20-35)45(54-46)37-23-24-41(50-30-34-17-9-4-10-18-34)43(25-37)52-32-36-21-13-6-14-22-36/h3-27,44-47H,2,28-32H2,1H3
InChIKeyIKIUPXVCPDAYFA-UHFFFAOYSA-N
MW724.85 g/mol
LogP9.73
Rot. Bonds17

About 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol

2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol (PubChem CID 59203452) has the molecular formula C46H44O8 and a molecular weight of 724.85 g/mol. Its IUPAC name is 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol.

Molecular Properties

Compound Name2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol
PubChem CID59203452
Molecular FormulaC46H44O8
Molecular Weight724.85 g/mol
Exact Mass724.30
IUPAC Name2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol
SMILESCCOC1OC(Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O1
InChIInChI=1S/C46H44O8/c1-2-48-46-53-44(28-39-40(47)26-38(49-29-33-15-7-3-8-16-33)27-42(39)51-31-35-19-11-5-12-20-35)45(54-46)37-23-24-41(50-30-34-17-9-4-10-18-34)43(25-37)52-32-36-21-13-6-14-22-36/h3-27,44-47H,2,28-32H2,1H3
InChIKeyIKIUPXVCPDAYFA-UHFFFAOYSA-N
XLogP9.73
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol?
The IUPAC name of 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol (CID 59203452) is 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol.
What is the SMILES notation for 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol?
The canonical SMILES for 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol is CCOC1OC(Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O1.
What is the InChIKey of 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol?
The InChIKey is IKIUPXVCPDAYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O8/c1-2-48-46-53-44(28-39-40(47)26-38(49-29-33-15-7-3-8-16-33)27-42(39)51-31-35-19-11-5-12-20-35)45(54-46)37-23-24-41(50-30-34-17-9-4-10-18-34)43(25-37)52-32-36-21-13-6-14-22-36/h3-27,44-47H,2,28-32H2,1H3.
What are the key properties of 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol?
2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol has a molecular weight of 724.85 g/mol, XLogP of 9.73, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol is sourced from PubChem (CID 59203452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).