(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone

C15H14BrIO — CID 67441413

IUPAC(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2(Br)C=CC(I)=CC2)cc1
InChIInChI=1S/C15H14BrIO/c1-2-11-3-5-12(6-4-11)14(18)15(16)9-7-13(17)8-10-15/h3-9H,2,10H2,1H3
InChIKeyDBALSMMDYWSZEW-UHFFFAOYSA-N
MW417.08 g/mol
LogP4.84
Rot. Bonds3

About (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone

(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone (PubChem CID 67441413) has the molecular formula C15H14BrIO and a molecular weight of 417.08 g/mol. Its IUPAC name is (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone
PubChem CID67441413
Molecular FormulaC15H14BrIO
Molecular Weight417.08 g/mol
Exact Mass415.93
IUPAC Name(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2(Br)C=CC(I)=CC2)cc1
InChIInChI=1S/C15H14BrIO/c1-2-11-3-5-12(6-4-11)14(18)15(16)9-7-13(17)8-10-15/h3-9H,2,10H2,1H3
InChIKeyDBALSMMDYWSZEW-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethylbenzoyl iodide
CID 89147367
(4-ethylphenyl)-(1-phenylcyclopropyl)methanone
CID 62879139
(2-bromo-5-iodophenyl)-(4-ethylphenyl)methanone
CID 58385804
(4-ethylphenyl)-(1-phenylcyclopentyl)methanone
CID 63410201
(1-ethoxycyclohexyl)-(4-ethylphenyl)methanone
CID 116748429
[1-(dimethylamino)-4-methylcyclohexyl]-(4-ethylphenyl)methanone
CID 79066837
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
4-ethylbenzoic acid;formaldehyde
CID 155718391
(4-cyano-4-fluorocyclohexa-1,5-dien-1-yl) 4-ethylbenzoate
CID 70236423
(4-ethylphenyl)-(3-methylpiperidin-3-yl)methanone
CID 116569568

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone?
The IUPAC name of (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone (CID 67441413) is (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone.
What is the SMILES notation for (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone?
The canonical SMILES for (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone is CCc1ccc(C(=O)C2(Br)C=CC(I)=CC2)cc1.
What is the InChIKey of (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone?
The InChIKey is DBALSMMDYWSZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIO/c1-2-11-3-5-12(6-4-11)14(18)15(16)9-7-13(17)8-10-15/h3-9H,2,10H2,1H3.
What are the key properties of (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone?
(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone has a molecular weight of 417.08 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone is sourced from PubChem (CID 67441413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).