2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane

C18H17BrO4 — CID 58404118

IUPAC2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane
SMILESBrc1cc(C2(c3ccccc3)OCCO2)ccc1C1OCCO1
InChIInChI=1S/C18H17BrO4/c19-16-12-14(6-7-15(16)17-20-8-9-21-17)18(22-10-11-23-18)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyATJJHXALINRPNF-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.74
Rot. Bonds3

About 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane

2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane (PubChem CID 58404118) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane
PubChem CID58404118
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane
SMILESBrc1cc(C2(c3ccccc3)OCCO2)ccc1C1OCCO1
InChIInChI=1S/C18H17BrO4/c19-16-12-14(6-7-15(16)17-20-8-9-21-17)18(22-10-11-23-18)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyATJJHXALINRPNF-UHFFFAOYSA-N
XLogP3.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane?
The IUPAC name of 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane (CID 58404118) is 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane?
The canonical SMILES for 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane is Brc1cc(C2(c3ccccc3)OCCO2)ccc1C1OCCO1.
What is the InChIKey of 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane?
The InChIKey is ATJJHXALINRPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c19-16-12-14(6-7-15(16)17-20-8-9-21-17)18(22-10-11-23-18)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2.
What are the key properties of 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane?
2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane has a molecular weight of 377.23 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(1,3-dioxolan-2-yl)phenyl]-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 58404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).