3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one

C22H23Br3O — CID 70379258

IUPAC3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
SMILESCCCCCCCc1ccc(C=CC(=O)c2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C22H23Br3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-21(26)22-19(24)14-18(23)15-20(22)25/h8-15H,2-7H2,1H3
InChIKeyXINYWRDCUMQVQF-UHFFFAOYSA-N
MW543.14 g/mol
LogP8.38
Rot. Bonds9

About 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one

3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one (PubChem CID 70379258) has the molecular formula C22H23Br3O and a molecular weight of 543.14 g/mol. Its IUPAC name is 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
PubChem CID70379258
Molecular FormulaC22H23Br3O
Molecular Weight543.14 g/mol
Exact Mass539.93
IUPAC Name3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
SMILESCCCCCCCc1ccc(C=CC(=O)c2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C22H23Br3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-21(26)22-19(24)14-18(23)15-20(22)25/h8-15H,2-7H2,1H3
InChIKeyXINYWRDCUMQVQF-UHFFFAOYSA-N
XLogP8.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one (CID 70379258) is 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one is CCCCCCCc1ccc(C=CC(=O)c2c(Br)cc(Br)cc2Br)cc1.
What is the InChIKey of 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one?
The InChIKey is XINYWRDCUMQVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-21(26)22-19(24)14-18(23)15-20(22)25/h8-15H,2-7H2,1H3.
What are the key properties of 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one?
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one has a molecular weight of 543.14 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one is sourced from PubChem (CID 70379258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).