3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol

C17H17BrCl2O3 — CID 170887606

IUPAC3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol
SMILESCOc1cc(CCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2O3/c1-22-16-9-11(3-2-6-21)7-13(18)17(16)23-10-12-4-5-14(19)15(20)8-12/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyWAVFTFMYCDOUKG-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.27
Rot. Bonds7

About 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol

3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol (PubChem CID 170887606) has the molecular formula C17H17BrCl2O3 and a molecular weight of 420.13 g/mol. Its IUPAC name is 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol
PubChem CID170887606
Molecular FormulaC17H17BrCl2O3
Molecular Weight420.13 g/mol
Exact Mass417.97
IUPAC Name3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol
SMILESCOc1cc(CCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2O3/c1-22-16-9-11(3-2-6-21)7-13(18)17(16)23-10-12-4-5-14(19)15(20)8-12/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyWAVFTFMYCDOUKG-UHFFFAOYSA-N
XLogP5.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
[3-bromo-4-[(3-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 103038353
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanol
CID 1319055
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
CID 66537016
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209125

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol?
The IUPAC name of 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol (CID 170887606) is 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol?
The canonical SMILES for 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol is COc1cc(CCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol?
The InChIKey is WAVFTFMYCDOUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2O3/c1-22-16-9-11(3-2-6-21)7-13(18)17(16)23-10-12-4-5-14(19)15(20)8-12/h4-5,7-9,21H,2-3,6,10H2,1H3.
What are the key properties of 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol?
3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol has a molecular weight of 420.13 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 170887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).