[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol

C16H15BrCl2O2 — CID 129020036

IUPAC[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol
SMILESOCc1cccc(-c2cccc(OCCCBr)c2Cl)c1Cl
InChIInChI=1S/C16H15BrCl2O2/c17-8-3-9-21-14-7-2-6-13(16(14)19)12-5-1-4-11(10-20)15(12)18/h1-2,4-7,20H,3,8-10H2
InChIKeyFRNTXCJGXYEGSY-UHFFFAOYSA-N
MW390.10 g/mol
LogP5.32
Rot. Bonds6

About [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol

[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol (PubChem CID 129020036) has the molecular formula C16H15BrCl2O2 and a molecular weight of 390.10 g/mol. Its IUPAC name is [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol.

Molecular Properties

Compound Name[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol
PubChem CID129020036
Molecular FormulaC16H15BrCl2O2
Molecular Weight390.10 g/mol
Exact Mass387.96
IUPAC Name[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol
SMILESOCc1cccc(-c2cccc(OCCCBr)c2Cl)c1Cl
InChIInChI=1S/C16H15BrCl2O2/c17-8-3-9-21-14-7-2-6-13(16(14)19)12-5-1-4-11(10-20)15(12)18/h1-2,4-7,20H,3,8-10H2
InChIKeyFRNTXCJGXYEGSY-UHFFFAOYSA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.10
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 134282689
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
[2-chloro-3-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 119001005
(2-chloro-3-phenoxyphenyl)methanol
CID 157201139
[2-chloro-3-(difluoromethoxy)phenyl]methanol
CID 118270193
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
(2-bromo-3-propoxyphenyl)methanol
CID 118270127
5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 129019894
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
dicesium;methyl 2-[2-chloro-3-(hydroxymethyl)phenoxy]acetate;carbonate
CID 160930337
2-[2-(3-butyl-2-chlorophenoxy)ethoxy]ethanol
CID 70975521

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol?
The IUPAC name of [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol (CID 129020036) is [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol.
What is the SMILES notation for [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol?
The canonical SMILES for [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol is OCc1cccc(-c2cccc(OCCCBr)c2Cl)c1Cl.
What is the InChIKey of [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol?
The InChIKey is FRNTXCJGXYEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O2/c17-8-3-9-21-14-7-2-6-13(16(14)19)12-5-1-4-11(10-20)15(12)18/h1-2,4-7,20H,3,8-10H2.
What are the key properties of [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol?
[3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol has a molecular weight of 390.10 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-bromopropoxy)-2-chlorophenyl]-2-chlorophenyl]methanol is sourced from PubChem (CID 129020036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).