2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde

C20H22Br4O5 — CID 6452621

IUPAC2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde
SMILESC=O.CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
InChIInChI=1S/C19H20Br4O4.CH2O/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25;1-2/h7-10,24-25H,3-6H2,1-2H3;1H2
InChIKeyATSFEAYGSKNFIS-UHFFFAOYSA-N
MW662.01 g/mol
LogP5.62
Rot. Bonds8

About 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde

2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde (PubChem CID 6452621) has the molecular formula C20H22Br4O5 and a molecular weight of 662.01 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde
PubChem CID6452621
Molecular FormulaC20H22Br4O5
Molecular Weight662.01 g/mol
Exact Mass657.82
IUPAC Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde
SMILESC=O.CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
InChIInChI=1S/C19H20Br4O4.CH2O/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25;1-2/h7-10,24-25H,3-6H2,1-2H3;1H2
InChIKeyATSFEAYGSKNFIS-UHFFFAOYSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.01
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde?
The IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde (CID 6452621) is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde.
What is the SMILES notation for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde?
The canonical SMILES for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde is C=O.CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde?
The InChIKey is ATSFEAYGSKNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br4O4.CH2O/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25;1-2/h7-10,24-25H,3-6H2,1-2H3;1H2.
What are the key properties of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde?
2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde has a molecular weight of 662.01 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;formaldehyde is sourced from PubChem (CID 6452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).