2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane

C18H18BrClO3 — CID 19737408

IUPAC2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
SMILESCCC1COC(CBr)(c2ccc(Oc3cccc(Cl)c3)cc2)O1
InChIInChI=1S/C18H18BrClO3/c1-2-15-11-21-18(12-19,23-15)13-6-8-16(9-7-13)22-17-5-3-4-14(20)10-17/h3-10,15H,2,11-12H2,1H3
InChIKeyUAIFMKKLMRLORH-UHFFFAOYSA-N
MW397.70 g/mol
LogP5.51
Rot. Bonds5

About 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane

2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane (PubChem CID 19737408) has the molecular formula C18H18BrClO3 and a molecular weight of 397.70 g/mol. Its IUPAC name is 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
PubChem CID19737408
Molecular FormulaC18H18BrClO3
Molecular Weight397.70 g/mol
Exact Mass396.01
IUPAC Name2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
SMILESCCC1COC(CBr)(c2ccc(Oc3cccc(Cl)c3)cc2)O1
InChIInChI=1S/C18H18BrClO3/c1-2-15-11-21-18(12-19,23-15)13-6-8-16(9-7-13)22-17-5-3-4-14(20)10-17/h3-10,15H,2,11-12H2,1H3
InChIKeyUAIFMKKLMRLORH-UHFFFAOYSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.70
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
CID 19737404
5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
CID 67856595
2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
CID 154098412
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
1-[2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]ethanol
CID 67932133
1-(3-bromopropoxy)-4-(3-chlorophenoxy)benzene
CID 139615693
4-(3-chlorophenoxy)-1,2-dimethylbenzene
CID 70594513
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane?
The IUPAC name of 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane (CID 19737408) is 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane.
What is the SMILES notation for 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane?
The canonical SMILES for 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane is CCC1COC(CBr)(c2ccc(Oc3cccc(Cl)c3)cc2)O1.
What is the InChIKey of 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane?
The InChIKey is UAIFMKKLMRLORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO3/c1-2-15-11-21-18(12-19,23-15)13-6-8-16(9-7-13)22-17-5-3-4-14(20)10-17/h3-10,15H,2,11-12H2,1H3.
What are the key properties of 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane?
2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane has a molecular weight of 397.70 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane is sourced from PubChem (CID 19737408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).