1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol

C20H23BrO2 — CID 157275503

IUPAC1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol
SMILESC#CCO.C=C(CO)c1ccc(C)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C10H12O.C7H7Br.C3H4O/c1-8-3-5-10(6-4-8)9(2)7-11;1-6-2-4-7(8)5-3-6;1-2-3-4/h3-6,11H,2,7H2,1H3;2-5H,1H3;1,4H,3H2
InChIKeyAZAWQALRZYGHCL-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.37
Rot. Bonds2

About 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol

1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol (PubChem CID 157275503) has the molecular formula C20H23BrO2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol
PubChem CID157275503
Molecular FormulaC20H23BrO2
Molecular Weight375.31 g/mol
Exact Mass374.09
IUPAC Name1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol
SMILESC#CCO.C=C(CO)c1ccc(C)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C10H12O.C7H7Br.C3H4O/c1-8-3-5-10(6-4-8)9(2)7-11;1-6-2-4-7(8)5-3-6;1-2-3-4/h3-6,11H,2,7H2,1H3;2-5H,1H3;1,4H,3H2
InChIKeyAZAWQALRZYGHCL-UHFFFAOYSA-N
XLogP4.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol?
The IUPAC name of 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol (CID 157275503) is 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol.
What is the SMILES notation for 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol?
The canonical SMILES for 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol is C#CCO.C=C(CO)c1ccc(C)cc1.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol?
The InChIKey is AZAWQALRZYGHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C7H7Br.C3H4O/c1-8-3-5-10(6-4-8)9(2)7-11;1-6-2-4-7(8)5-3-6;1-2-3-4/h3-6,11H,2,7H2,1H3;2-5H,1H3;1,4H,3H2.
What are the key properties of 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol?
1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol has a molecular weight of 375.31 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;2-(4-methylphenyl)prop-2-en-1-ol;prop-2-yn-1-ol is sourced from PubChem (CID 157275503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).