1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one

C19H16Br2O — CID 77385937

IUPAC1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one
SMILESO=C(C=Cc1cccc(CBr)c1)C=Cc1cccc(CBr)c1
InChIInChI=1S/C19H16Br2O/c20-13-17-5-1-3-15(11-17)7-9-19(22)10-8-16-4-2-6-18(12-16)14-21/h1-12H,13-14H2
InChIKeyVLUQHFRXARLLOW-UHFFFAOYSA-N
MW420.14 g/mol
LogP5.77
Rot. Bonds6

About 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one

1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 77385937) has the molecular formula C19H16Br2O and a molecular weight of 420.14 g/mol. Its IUPAC name is 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one
PubChem CID77385937
Molecular FormulaC19H16Br2O
Molecular Weight420.14 g/mol
Exact Mass417.96
IUPAC Name1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one
SMILESO=C(C=Cc1cccc(CBr)c1)C=Cc1cccc(CBr)c1
InChIInChI=1S/C19H16Br2O/c20-13-17-5-1-3-15(11-17)7-9-19(22)10-8-16-4-2-6-18(12-16)14-21/h1-12H,13-14H2
InChIKeyVLUQHFRXARLLOW-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.14
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-[(Z)-prop-1-enyl]benzene
CID 70107802
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[(dimethylamino)methyl]phenyl]-N,N-dimethylprop-2-enamide
CID 69456517
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one (CID 77385937) is 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one is O=C(C=Cc1cccc(CBr)c1)C=Cc1cccc(CBr)c1.
What is the InChIKey of 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is VLUQHFRXARLLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O/c20-13-17-5-1-3-15(11-17)7-9-19(22)10-8-16-4-2-6-18(12-16)14-21/h1-12H,13-14H2.
What are the key properties of 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one?
1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 420.14 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 77385937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).