2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane

C47H52O6 — CID 130209636

IUPAC2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane
SMILESC=CCc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)c(CC=C)c3)c3ccc(OCC4CO4)c(CC=C)c3)cc2)ccc1OCC1CO1
InChIInChI=1S/C47H52O6/c1-7-10-32-23-37(17-20-43(32)51-29-40-26-48-40)46(4,5)35-13-15-36(16-14-35)47(6,38-18-21-44(33(24-38)11-8-2)52-30-41-27-49-41)39-19-22-45(34(25-39)12-9-3)53-31-42-28-50-42/h7-9,13-25,40-42H,1-3,10-12,26-31H2,4-6H3
InChIKeyMKCHWPREYIQARH-UHFFFAOYSA-N
MW712.93 g/mol
LogP8.89
Rot. Bonds20

About 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane (PubChem CID 130209636) has the molecular formula C47H52O6 and a molecular weight of 712.93 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane
PubChem CID130209636
Molecular FormulaC47H52O6
Molecular Weight712.93 g/mol
Exact Mass712.38
IUPAC Name2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane
SMILESC=CCc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)c(CC=C)c3)c3ccc(OCC4CO4)c(CC=C)c3)cc2)ccc1OCC1CO1
InChIInChI=1S/C47H52O6/c1-7-10-32-23-37(17-20-43(32)51-29-40-26-48-40)46(4,5)35-13-15-36(16-14-35)47(6,38-18-21-44(33(24-38)11-8-2)52-30-41-27-49-41)39-19-22-45(34(25-39)12-9-3)53-31-42-28-50-42/h7-9,13-25,40-42H,1-3,10-12,26-31H2,4-6H3
InChIKeyMKCHWPREYIQARH-UHFFFAOYSA-N
XLogP8.89
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane (CID 130209636) is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane is C=CCc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)c(CC=C)c3)c3ccc(OCC4CO4)c(CC=C)c3)cc2)ccc1OCC1CO1.
What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?
The InChIKey is MKCHWPREYIQARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O6/c1-7-10-32-23-37(17-20-43(32)51-29-40-26-48-40)46(4,5)35-13-15-36(16-14-35)47(6,38-18-21-44(33(24-38)11-8-2)52-30-41-27-49-41)39-19-22-45(34(25-39)12-9-3)53-31-42-28-50-42/h7-9,13-25,40-42H,1-3,10-12,26-31H2,4-6H3.
What are the key properties of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane?
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane has a molecular weight of 712.93 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)-3-prop-2-enylphenyl]ethyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]methyl]oxirane is sourced from PubChem (CID 130209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).