(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one

C19H21BrO — CID 19571273

IUPAC(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21BrO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+
InChIKeyCQUMYLJUUSPITJ-AATRIKPKSA-N
MW345.28 g/mol
LogP5.25
Rot. Bonds3

About (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one

(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one (PubChem CID 19571273) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
PubChem CID19571273
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21BrO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+
InChIKeyCQUMYLJUUSPITJ-AATRIKPKSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one (CID 19571273) is (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one?
The InChIKey is CQUMYLJUUSPITJ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21BrO/c20-17-4-2-1-3-16(17)5-6-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+.
What are the key properties of (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one has a molecular weight of 345.28 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 19571273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).