(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol

C11H13BrO2 — CID 10083994

IUPAC(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol
SMILES[2H]/C(CO)=C(/[2H])C([2H])([2H])OCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h1-6,13H,7-9H2/b2-1+/i1D,2D,8D2
InChIKeySRHBJWNLCAUJSU-JNNCATETSA-N
MW261.15 g/mol
LogP2.51
Rot. Bonds5

About (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol

(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol (PubChem CID 10083994) has the molecular formula C11H13BrO2 and a molecular weight of 261.15 g/mol. Its IUPAC name is (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol
PubChem CID10083994
Molecular FormulaC11H13BrO2
Molecular Weight261.15 g/mol
Exact Mass260.03
IUPAC Name(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol
SMILES[2H]/C(CO)=C(/[2H])C([2H])([2H])OCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO2/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h1-6,13H,7-9H2/b2-1+/i1D,2D,8D2
InChIKeySRHBJWNLCAUJSU-JNNCATETSA-N
XLogP2.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
CID 82827868
4-(4-bromophenyl)but-2-en-1-ol
CID 175247472
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-[(4-bromophenyl)methoxy]acetamide
CID 82831352
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437
(4-bromophenyl)methoxymethyl-trifluoroboranuide
CID 82826221
2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
CID 122228540
1-bromo-4-[2-(chloromethyl)prop-2-enoxymethyl]benzene
CID 103066182
3-[(4-bromophenyl)methoxy]propanethioamide
CID 82827144
(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
CID 18652115
(4-bromophenyl)methyl methanimidate
CID 143507583

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol?
The IUPAC name of (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol (CID 10083994) is (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol?
The canonical SMILES for (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol is [2H]/C(CO)=C(/[2H])C([2H])([2H])OCc1ccc(Br)cc1.
What is the InChIKey of (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol?
The InChIKey is SRHBJWNLCAUJSU-JNNCATETSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h1-6,13H,7-9H2/b2-1+/i1D,2D,8D2.
What are the key properties of (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol?
(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol has a molecular weight of 261.15 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol is sourced from PubChem (CID 10083994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).