3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one

C10H8Br2O2 — CID 135039822

IUPAC3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(Br)Br)cc1
InChIInChI=1S/C10H8Br2O2/c1-14-8-4-2-7(3-5-8)9(13)6-10(11)12/h2-6H,1H3
InChIKeyPKURMQJZCFFPEC-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.51
Rot. Bonds3

About 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one

3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 135039822) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID135039822
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(Br)Br)cc1
InChIInChI=1S/C10H8Br2O2/c1-14-8-4-2-7(3-5-8)9(13)6-10(11)12/h2-6H,1H3
InChIKeyPKURMQJZCFFPEC-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 59098785
CID 59098785
(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 157274158
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
CID 169006937
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 5284375
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
CID 145267325

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one (CID 135039822) is 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=C(Br)Br)cc1.
What is the InChIKey of 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PKURMQJZCFFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-14-8-4-2-7(3-5-8)9(13)6-10(11)12/h2-6H,1H3.
What are the key properties of 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one?
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 319.98 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 135039822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).