2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane

C50H56O12 — CID 164950217

IUPAC2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane
SMILESC.O=C1OCCO1.OCCOc1ccc(Cc2ccc(OCCO)c(Cc3ccc(OCCO)cc3)c2)cc1.Oc1ccc(Cc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C26H30O6.C20H18O3.C3H4O3.CH4/c27-11-14-30-24-6-1-20(2-7-24)17-22-5-10-26(32-16-13-29)23(19-22)18-21-3-8-25(9-4-21)31-15-12-28;21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15;4-3-5-1-2-6-3;/h1-10,19,27-29H,11-18H2;1-10,13,21-23H,11-12H2;1-2H2;1H4
InChIKeyAKRIPNJRDREFGX-UHFFFAOYSA-N
MW848.99 g/mol
LogP7.76
Rot. Bonds17

About 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane

2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane (PubChem CID 164950217) has the molecular formula C50H56O12 and a molecular weight of 848.99 g/mol. Its IUPAC name is 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane.

Molecular Properties

Compound Name2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane
PubChem CID164950217
Molecular FormulaC50H56O12
Molecular Weight848.99 g/mol
Exact Mass848.38
IUPAC Name2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane
SMILESC.O=C1OCCO1.OCCOc1ccc(Cc2ccc(OCCO)c(Cc3ccc(OCCO)cc3)c2)cc1.Oc1ccc(Cc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C26H30O6.C20H18O3.C3H4O3.CH4/c27-11-14-30-24-6-1-20(2-7-24)17-22-5-10-26(32-16-13-29)23(19-22)18-21-3-8-25(9-4-21)31-15-12-28;21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15;4-3-5-1-2-6-3;/h1-10,19,27-29H,11-18H2;1-10,13,21-23H,11-12H2;1-2H2;1H4
InChIKeyAKRIPNJRDREFGX-UHFFFAOYSA-N
XLogP7.76
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane?
The IUPAC name of 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane (CID 164950217) is 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane.
What is the SMILES notation for 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane?
The canonical SMILES for 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane is C.O=C1OCCO1.OCCOc1ccc(Cc2ccc(OCCO)c(Cc3ccc(OCCO)cc3)c2)cc1.Oc1ccc(Cc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1.
What is the InChIKey of 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane?
The InChIKey is AKRIPNJRDREFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6.C20H18O3.C3H4O3.CH4/c27-11-14-30-24-6-1-20(2-7-24)17-22-5-10-26(32-16-13-29)23(19-22)18-21-3-8-25(9-4-21)31-15-12-28;21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15;4-3-5-1-2-6-3;/h1-10,19,27-29H,11-18H2;1-10,13,21-23H,11-12H2;1-2H2;1H4.
What are the key properties of 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane?
2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane has a molecular weight of 848.99 g/mol, XLogP of 7.76, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane is sourced from PubChem (CID 164950217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).