(E)-1,3-bis(4-bromophenyl)but-2-en-1-one

C16H12Br2O — CID 6062603

IUPAC(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O/c1-11(12-2-6-14(17)7-3-12)10-16(19)13-4-8-15(18)9-5-13/h2-10H,1H3/b11-10+
InChIKeyFVDBJBSKAOZMFT-ZHACJKMWSA-N
MW380.08 g/mol
LogP5.50
Rot. Bonds3

About (E)-1,3-bis(4-bromophenyl)but-2-en-1-one

(E)-1,3-bis(4-bromophenyl)but-2-en-1-one (PubChem CID 6062603) has the molecular formula C16H12Br2O and a molecular weight of 380.08 g/mol. Its IUPAC name is (E)-1,3-bis(4-bromophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
PubChem CID6062603
Molecular FormulaC16H12Br2O
Molecular Weight380.08 g/mol
Exact Mass377.93
IUPAC Name(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O/c1-11(12-2-6-14(17)7-3-12)10-16(19)13-4-8-15(18)9-5-13/h2-10H,1H3/b11-10+
InChIKeyFVDBJBSKAOZMFT-ZHACJKMWSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 23336317
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
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CID 72775371
(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one
CID 154635070
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
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CID 1276376
1-bromo-4-[(2E,4Z)-4-methylhepta-2,4-dien-2-yl]benzene
CID 145067539
1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 799118
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
benzene;1-(4-bromophenyl)ethanone
CID 174710467
(2Z)-1-(4-bromophenyl)-2-hydroxyiminoethanone
CID 11356618

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-bromophenyl)but-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-bromophenyl)but-2-en-1-one (CID 6062603) is (E)-1,3-bis(4-bromophenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-bromophenyl)but-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-bromophenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1,3-bis(4-bromophenyl)but-2-en-1-one?
The InChIKey is FVDBJBSKAOZMFT-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12Br2O/c1-11(12-2-6-14(17)7-3-12)10-16(19)13-4-8-15(18)9-5-13/h2-10H,1H3/b11-10+.
What are the key properties of (E)-1,3-bis(4-bromophenyl)but-2-en-1-one?
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one has a molecular weight of 380.08 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-bromophenyl)but-2-en-1-one is sourced from PubChem (CID 6062603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).