1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene

C20H20Br2O — CID 175415864

IUPAC1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene
SMILESC=CCC(OC(CC=C)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C20H20Br2O/c1-3-9-19(15-11-5-7-13-17(15)21)23-20(10-4-2)16-12-6-8-14-18(16)22/h3-8,11-14,19-20H,1-2,9-10H2
InChIKeyRSIBWMLZFBFKGC-UHFFFAOYSA-N
MW436.19 g/mol
LogP7.16
Rot. Bonds8

About 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene

1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene (PubChem CID 175415864) has the molecular formula C20H20Br2O and a molecular weight of 436.19 g/mol. Its IUPAC name is 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene
PubChem CID175415864
Molecular FormulaC20H20Br2O
Molecular Weight436.19 g/mol
Exact Mass433.99
IUPAC Name1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene
SMILESC=CCC(OC(CC=C)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C20H20Br2O/c1-3-9-19(15-11-5-7-13-17(15)21)23-20(10-4-2)16-12-6-8-14-18(16)22/h3-8,11-14,19-20H,1-2,9-10H2
InChIKeyRSIBWMLZFBFKGC-UHFFFAOYSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.19
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 175002817
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
2-(2-bromophenyl)-N-methyl-2-propan-2-yloxyethanamine
CID 62107661
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
CID 123131823
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile
CID 84757361
1-bromo-2-[2-iodo-1-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 114772198
1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
CID 62112360
N-[1-(2-bromophenyl)ethyl]hex-5-en-2-amine
CID 104655434
2-(2-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66276282

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene?
The IUPAC name of 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene (CID 175415864) is 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene.
What is the SMILES notation for 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene?
The canonical SMILES for 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene is C=CCC(OC(CC=C)c1ccccc1Br)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene?
The InChIKey is RSIBWMLZFBFKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O/c1-3-9-19(15-11-5-7-13-17(15)21)23-20(10-4-2)16-12-6-8-14-18(16)22/h3-8,11-14,19-20H,1-2,9-10H2.
What are the key properties of 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene?
1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene has a molecular weight of 436.19 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-[1-(2-bromophenyl)but-3-enoxy]but-3-enyl]benzene is sourced from PubChem (CID 175415864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).