1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene

C16H16BrClO — CID 65326854

IUPAC1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CCC(Cl)c2ccccc2)c1
InChIInChI=1S/C16H16BrClO/c1-19-14-8-9-15(17)13(11-14)7-10-16(18)12-5-3-2-4-6-12/h2-6,8-9,11,16H,7,10H2,1H3
InChIKeyDGTMCFHKWQNSAY-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.37
Rot. Bonds5

About 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene

1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene (PubChem CID 65326854) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
PubChem CID65326854
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CCC(Cl)c2ccccc2)c1
InChIInChI=1S/C16H16BrClO/c1-19-14-8-9-15(17)13(11-14)7-10-16(18)12-5-3-2-4-6-12/h2-6,8-9,11,16H,7,10H2,1H3
InChIKeyDGTMCFHKWQNSAY-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-bromo-5-methoxyphenyl)-1-methoxybutan-2-ol
CID 65326801
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
1-(2-bromo-5-methoxyphenyl)-N-methylpentan-3-amine
CID 65322937
1-(2-bromo-5-methoxyphenyl)-4-phenylbutan-2-ol
CID 65327369
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
4-bromo-2-chloro-1-(3-chloro-3-phenylpropyl)benzene
CID 113471429

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene?
The IUPAC name of 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene (CID 65326854) is 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene is COc1ccc(Br)c(CCC(Cl)c2ccccc2)c1.
What is the InChIKey of 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene?
The InChIKey is DGTMCFHKWQNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-19-14-8-9-15(17)13(11-14)7-10-16(18)12-5-3-2-4-6-12/h2-6,8-9,11,16H,7,10H2,1H3.
What are the key properties of 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene?
1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloro-3-phenylpropyl)-4-methoxybenzene is sourced from PubChem (CID 65326854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).