(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone

C22H24BrNO2S — CID 54072976

IUPAC(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1
InChIInChI=1S/C22H24BrNO2S/c1-4-13-24(2)14-5-6-15-26-19-11-12-20(21(16-19)27-3)22(25)17-7-9-18(23)10-8-17/h4-12,16H,1,13-15H2,2-3H3
InChIKeyMHTPZGRWMFWWLA-UHFFFAOYSA-N
MW446.41 g/mol
LogP5.45
Rot. Bonds10

About (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone

(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone (PubChem CID 54072976) has the molecular formula C22H24BrNO2S and a molecular weight of 446.41 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
PubChem CID54072976
Molecular FormulaC22H24BrNO2S
Molecular Weight446.41 g/mol
Exact Mass445.07
IUPAC Name(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1
InChIInChI=1S/C22H24BrNO2S/c1-4-13-24(2)14-5-6-15-26-19-11-12-20(21(16-19)27-3)22(25)17-7-9-18(23)10-8-17/h4-12,16H,1,13-15H2,2-3H3
InChIKeyMHTPZGRWMFWWLA-UHFFFAOYSA-N
XLogP5.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 18434220
(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166224
(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166225
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
2-iodo-5-methyl-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]hexan-1-one
CID 173332502
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone (CID 54072976) is (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone is C=CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1.
What is the InChIKey of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone?
The InChIKey is MHTPZGRWMFWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO2S/c1-4-13-24(2)14-5-6-15-26-19-11-12-20(21(16-19)27-3)22(25)17-7-9-18(23)10-8-17/h4-12,16H,1,13-15H2,2-3H3.
What are the key properties of (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone?
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone has a molecular weight of 446.41 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone is sourced from PubChem (CID 54072976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).