1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol

C17H18Br2O2 — CID 115402404

IUPAC1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C(C)O)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-10(2)14-9-13(18)5-7-16(14)21-17-6-4-12(11(3)20)8-15(17)19/h4-11,20H,1-3H3
InChIKeyYYJNACXTOUGRCH-UHFFFAOYSA-N
MW414.14 g/mol
LogP6.18
Rot. Bonds4

About 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol

1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol (PubChem CID 115402404) has the molecular formula C17H18Br2O2 and a molecular weight of 414.14 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
PubChem CID115402404
Molecular FormulaC17H18Br2O2
Molecular Weight414.14 g/mol
Exact Mass411.97
IUPAC Name1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(C(C)O)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-10(2)14-9-13(18)5-7-16(14)21-17-6-4-12(11(3)20)8-15(17)19/h4-11,20H,1-3H3
InChIKeyYYJNACXTOUGRCH-UHFFFAOYSA-N
XLogP6.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanol
CID 55221480
(1S)-1-[3-bromo-4-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659040
3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 82786342
1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 64720452
(1R)-1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 78999180
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
1-[5-bromo-2-(5-bromo-2-chlorophenoxy)phenyl]ethanol
CID 82970318
(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol
CID 78944847
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967
(1R)-1-[3-chloro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 63540954

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol (CID 115402404) is 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol is CC(C)c1cc(Br)ccc1Oc1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol?
The InChIKey is YYJNACXTOUGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O2/c1-10(2)14-9-13(18)5-7-16(14)21-17-6-4-12(11(3)20)8-15(17)19/h4-11,20H,1-3H3.
What are the key properties of 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol?
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol has a molecular weight of 414.14 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol is sourced from PubChem (CID 115402404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).