1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene

C20H23BrClFO3 — CID 141236964

IUPAC1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene
SMILESCOc1c(Cl)c(C)cc(OCCBr)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C20H23BrClFO3/c1-13(15-4-6-16(23)7-5-15)8-10-26-19-17(25-11-9-21)12-14(2)18(22)20(19)24-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMKMVZQRZAUNHSD-UHFFFAOYSA-N
MW445.76 g/mol
LogP6.14
Rot. Bonds9

About 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene

1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene (PubChem CID 141236964) has the molecular formula C20H23BrClFO3 and a molecular weight of 445.76 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene
PubChem CID141236964
Molecular FormulaC20H23BrClFO3
Molecular Weight445.76 g/mol
Exact Mass444.05
IUPAC Name1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene
SMILESCOc1c(Cl)c(C)cc(OCCBr)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C20H23BrClFO3/c1-13(15-4-6-16(23)7-5-15)8-10-26-19-17(25-11-9-21)12-14(2)18(22)20(19)24-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMKMVZQRZAUNHSD-UHFFFAOYSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.76
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene?
The IUPAC name of 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene (CID 141236964) is 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene.
What is the SMILES notation for 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene?
The canonical SMILES for 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene is COc1c(Cl)c(C)cc(OCCBr)c1OCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene?
The InChIKey is MKMVZQRZAUNHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClFO3/c1-13(15-4-6-16(23)7-5-15)8-10-26-19-17(25-11-9-21)12-14(2)18(22)20(19)24-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene?
1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene has a molecular weight of 445.76 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-4-chloro-2-[3-(4-fluorophenyl)butoxy]-3-methoxy-5-methylbenzene is sourced from PubChem (CID 141236964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).