2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane

C17H16BrClO4 — CID 169175235

IUPAC2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
SMILESCOc1ccc(COc2c(C3OCCO3)ccc(Br)c2Cl)cc1
InChIInChI=1S/C17H16BrClO4/c1-20-12-4-2-11(3-5-12)10-23-16-13(17-21-8-9-22-17)6-7-14(18)15(16)19/h2-7,17H,8-10H2,1H3
InChIKeyVHXZFFBFJGVTIM-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane

2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane (PubChem CID 169175235) has the molecular formula C17H16BrClO4 and a molecular weight of 399.67 g/mol. Its IUPAC name is 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
PubChem CID169175235
Molecular FormulaC17H16BrClO4
Molecular Weight399.67 g/mol
Exact Mass397.99
IUPAC Name2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
SMILESCOc1ccc(COc2c(C3OCCO3)ccc(Br)c2Cl)cc1
InChIInChI=1S/C17H16BrClO4/c1-20-12-4-2-11(3-5-12)10-23-16-13(17-21-8-9-22-17)6-7-14(18)15(16)19/h2-7,17H,8-10H2,1H3
InChIKeyVHXZFFBFJGVTIM-UHFFFAOYSA-N
XLogP4.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-dioxolan-2-yl)-2-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 169175472
2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenol
CID 170171124
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
1-(bromomethyl)-3-chloro-2-[(4-methoxyphenyl)methoxy]benzene
CID 112613844
2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1,3-dioxolane
CID 164893025
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530
2-chloro-3-[(4-methoxyphenyl)methoxy]-6-(oxiran-2-yl)pyridine
CID 170558457
benzyl N-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]carbamate
CID 169175352
2-(2-bromo-5-methoxy-3-phenylmethoxyphenyl)-1,3-dioxane
CID 15127298
methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
CID 176998448

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane (CID 169175235) is 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane is COc1ccc(COc2c(C3OCCO3)ccc(Br)c2Cl)cc1.
What is the InChIKey of 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane?
The InChIKey is VHXZFFBFJGVTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO4/c1-20-12-4-2-11(3-5-12)10-23-16-13(17-21-8-9-22-17)6-7-14(18)15(16)19/h2-7,17H,8-10H2,1H3.
What are the key properties of 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane?
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane has a molecular weight of 399.67 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane is sourced from PubChem (CID 169175235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).