1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol

C20H27BrO4 — CID 160734659

IUPAC1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1ccc(Br)cc1.CC(C)(O)C(O)c1ccccc1
InChIInChI=1S/C10H13BrO2.C10H14O2/c1-10(2,13)9(12)7-3-5-8(11)6-4-7;1-10(2,12)9(11)8-6-4-3-5-7-8/h3-6,9,12-13H,1-2H3;3-7,9,11-12H,1-2H3
InChIKeyRUUGOXLRUWMVRG-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.74
Rot. Bonds4

About 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol

1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol (PubChem CID 160734659) has the molecular formula C20H27BrO4 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
PubChem CID160734659
Molecular FormulaC20H27BrO4
Molecular Weight411.34 g/mol
Exact Mass410.11
IUPAC Name1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1ccc(Br)cc1.CC(C)(O)C(O)c1ccccc1
InChIInChI=1S/C10H13BrO2.C10H14O2/c1-10(2,13)9(12)7-3-5-8(11)6-4-7;1-10(2,12)9(11)8-6-4-3-5-7-8/h3-6,9,12-13H,1-2H3;3-7,9,11-12H,1-2H3
InChIKeyRUUGOXLRUWMVRG-UHFFFAOYSA-N
XLogP3.74
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697
(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 124511496
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
(S)-(4-bromophenyl)-phenylmethanol;carbon monoxide;chromium
CID 10873031
4-(4-bromophenyl)-2-methyl-4-phenylbutan-2-amine
CID 70611591
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol?
The IUPAC name of 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol (CID 160734659) is 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol.
What is the SMILES notation for 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol?
The canonical SMILES for 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol is CC(C)(O)C(O)c1ccc(Br)cc1.CC(C)(O)C(O)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol?
The InChIKey is RUUGOXLRUWMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2.C10H14O2/c1-10(2,13)9(12)7-3-5-8(11)6-4-7;1-10(2,12)9(11)8-6-4-3-5-7-8/h3-6,9,12-13H,1-2H3;3-7,9,11-12H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol?
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol has a molecular weight of 411.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol is sourced from PubChem (CID 160734659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).