3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane

C12H14BrClO2 — CID 61277302

IUPAC3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
SMILESCOc1ccc(C(Br)C2CCOC2)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-15-11-3-2-8(6-10(11)14)12(13)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyUVWWIVJRFSKFEI-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.82
Rot. Bonds3

About 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane

3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane (PubChem CID 61277302) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
PubChem CID61277302
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
SMILESCOc1ccc(C(Br)C2CCOC2)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-15-11-3-2-8(6-10(11)14)12(13)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyUVWWIVJRFSKFEI-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131204
3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane
CID 83068660
4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-2-chloro-1-methoxybenzene
CID 66476585
4-(1-bromo-2-cyclopentylethyl)-2-chloro-1-methoxybenzene
CID 63439505
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63711003
(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
CID 63563606
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
2-(3-chloro-4-methoxyphenyl)-2-cyclopropylethanol
CID 82081026

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane?
The IUPAC name of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane (CID 61277302) is 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane.
What is the SMILES notation for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane?
The canonical SMILES for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane is COc1ccc(C(Br)C2CCOC2)cc1Cl.
What is the InChIKey of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane?
The InChIKey is UVWWIVJRFSKFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-15-11-3-2-8(6-10(11)14)12(13)9-4-5-16-7-9/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane?
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane has a molecular weight of 305.60 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane is sourced from PubChem (CID 61277302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).