1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone

C24H21Br3O — CID 157172690

IUPAC1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
SMILESC/C(=C(/C)c1ccc(Br)cc1)c1ccc(Br)cc1.CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14Br2.C8H7BrO/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;1-6(10)7-2-4-8(9)5-3-7/h3-10H,1-2H3;2-5H,1H3/b12-11+;
InChIKeyANQQPJIVUNBQQE-CALJPSDSSA-N
MW565.14 g/mol
LogP8.81
Rot. Bonds3

About 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone

1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone (PubChem CID 157172690) has the molecular formula C24H21Br3O and a molecular weight of 565.14 g/mol. Its IUPAC name is 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
PubChem CID157172690
Molecular FormulaC24H21Br3O
Molecular Weight565.14 g/mol
Exact Mass561.91
IUPAC Name1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
SMILESC/C(=C(/C)c1ccc(Br)cc1)c1ccc(Br)cc1.CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14Br2.C8H7BrO/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;1-6(10)7-2-4-8(9)5-3-7/h3-10H,1-2H3;2-5H,1H3/b12-11+;
InChIKeyANQQPJIVUNBQQE-CALJPSDSSA-N
XLogP8.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-(4-bromophenyl)ethanone;butane
CID 69403420
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
1-(4-acetylphenyl)ethanone;methane
CID 159515104
(Z)-2-bromo-3-(4-bromophenyl)but-2-enal
CID 174942428
1-(7-bromonaphthalen-2-yl)ethanone
CID 68758171
2-acetamido-3-(4-bromophenyl)but-2-enoic acid
CID 54258491
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
acetyl 4-bromobenzoate
CID 12637961
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone?
The IUPAC name of 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone (CID 157172690) is 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone.
What is the SMILES notation for 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone?
The canonical SMILES for 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone is C/C(=C(/C)c1ccc(Br)cc1)c1ccc(Br)cc1.CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone?
The InChIKey is ANQQPJIVUNBQQE-CALJPSDSSA-N. The full InChI is InChI=1S/C16H14Br2.C8H7BrO/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14;1-6(10)7-2-4-8(9)5-3-7/h3-10H,1-2H3;2-5H,1H3/b12-11+;.
What are the key properties of 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone?
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone has a molecular weight of 565.14 g/mol, XLogP of 8.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone is sourced from PubChem (CID 157172690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).