(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one

C21H19BrO — CID 102530223

IUPAC(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one
SMILESCc1ccc(/C=C/C[C@]2(C)C(=O)C(Br)=Cc3ccccc32)cc1
InChIInChI=1S/C21H19BrO/c1-15-9-11-16(12-10-15)6-5-13-21(2)18-8-4-3-7-17(18)14-19(22)20(21)23/h3-12,14H,13H2,1-2H3/b6-5+/t21-/m0/s1
InChIKeyHWZCHPSIZXKQAM-LYSGITKLSA-N
MW367.29 g/mol
LogP5.67
Rot. Bonds3

About (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one

(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one (PubChem CID 102530223) has the molecular formula C21H19BrO and a molecular weight of 367.29 g/mol. Its IUPAC name is (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one.

Molecular Properties

Compound Name(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one
PubChem CID102530223
Molecular FormulaC21H19BrO
Molecular Weight367.29 g/mol
Exact Mass366.06
IUPAC Name(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one
SMILESCc1ccc(/C=C/C[C@]2(C)C(=O)C(Br)=Cc3ccccc32)cc1
InChIInChI=1S/C21H19BrO/c1-15-9-11-16(12-10-15)6-5-13-21(2)18-8-4-3-7-17(18)14-19(22)20(21)23/h3-12,14H,13H2,1-2H3/b6-5+/t21-/m0/s1
InChIKeyHWZCHPSIZXKQAM-LYSGITKLSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one?
The IUPAC name of (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one (CID 102530223) is (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one.
What is the SMILES notation for (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one?
The canonical SMILES for (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one is Cc1ccc(/C=C/C[C@]2(C)C(=O)C(Br)=Cc3ccccc32)cc1.
What is the InChIKey of (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one?
The InChIKey is HWZCHPSIZXKQAM-LYSGITKLSA-N. The full InChI is InChI=1S/C21H19BrO/c1-15-9-11-16(12-10-15)6-5-13-21(2)18-8-4-3-7-17(18)14-19(22)20(21)23/h3-12,14H,13H2,1-2H3/b6-5+/t21-/m0/s1.
What are the key properties of (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one?
(1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one has a molecular weight of 367.29 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-bromo-1-methyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-2-one is sourced from PubChem (CID 102530223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).