1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one

C22H25BrO — CID 70379230

IUPAC1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
SMILESCCCCCCCc1ccc(C=CC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H25BrO/c1-2-3-4-5-6-9-18-12-14-19(15-13-18)16-17-22(24)20-10-7-8-11-21(20)23/h7-8,10-17H,2-6,9H2,1H3
InChIKeyCYEZTVHBSMYSDA-UHFFFAOYSA-N
MW385.35 g/mol
LogP6.86
Rot. Bonds9

About 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one

1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one (PubChem CID 70379230) has the molecular formula C22H25BrO and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
PubChem CID70379230
Molecular FormulaC22H25BrO
Molecular Weight385.35 g/mol
Exact Mass384.11
IUPAC Name1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
SMILESCCCCCCCc1ccc(C=CC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H25BrO/c1-2-3-4-5-6-9-18-12-14-19(15-13-18)16-17-22(24)20-10-7-8-11-21(20)23/h7-8,10-17H,2-6,9H2,1H3
InChIKeyCYEZTVHBSMYSDA-UHFFFAOYSA-N
XLogP6.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 56.86
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'}

Analyze 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one (CID 70379230) is 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one is CCCCCCCc1ccc(C=CC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one?
The InChIKey is CYEZTVHBSMYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO/c1-2-3-4-5-6-9-18-12-14-19(15-13-18)16-17-22(24)20-10-7-8-11-21(20)23/h7-8,10-17H,2-6,9H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one?
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one has a molecular weight of 385.35 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).