[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone

C21H21Br2NO2 — CID 68737945

IUPAC[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
SMILESC=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C21H21Br2NO2/c1-3-12-24(2)13-4-5-14-26-20-11-8-17(15-19(20)23)21(25)16-6-9-18(22)10-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+
InChIKeyQRYGFTKNLKIGEI-SNAWJCMRSA-N
MW479.21 g/mol
LogP5.50
Rot. Bonds9

About [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone

[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone (PubChem CID 68737945) has the molecular formula C21H21Br2NO2 and a molecular weight of 479.21 g/mol. Its IUPAC name is [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
PubChem CID68737945
Molecular FormulaC21H21Br2NO2
Molecular Weight479.21 g/mol
Exact Mass476.99
IUPAC Name[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
SMILESC=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C21H21Br2NO2/c1-3-12-24(2)13-4-5-14-26-20-11-8-17(15-19(20)23)21(25)16-6-9-18(22)10-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+
InChIKeyQRYGFTKNLKIGEI-SNAWJCMRSA-N
XLogP5.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.21
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
1-(4-bromophenyl)-1-[3-fluoro-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]prop-2-en-1-ol
CID 18434227
(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 18434220
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860
(1R)-2-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166225
3-bromo-4-(2-methylpropoxy)-N,N-bis(prop-2-enyl)benzamide
CID 17351650
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one
CID 54377297

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone (CID 68737945) is [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone is C=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1Br.
What is the InChIKey of [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone?
The InChIKey is QRYGFTKNLKIGEI-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21Br2NO2/c1-3-12-24(2)13-4-5-14-26-20-11-8-17(15-19(20)23)21(25)16-6-9-18(22)10-7-16/h3-11,15H,1,12-14H2,2H3/b5-4+.
What are the key properties of [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone?
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone has a molecular weight of 479.21 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 68737945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).