1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione

C26H35BrO3 — CID 122217012

IUPAC1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione
SMILESCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C2C=CC=C2)cc1Br
InChIInChI=1S/C26H35BrO3/c1-2-3-4-5-6-7-8-9-10-13-18-30-26-17-16-22(19-23(26)27)25(29)20-24(28)21-14-11-12-15-21/h11-12,14-17,19,21H,2-10,13,18,20H2,1H3
InChIKeyOYADIBRWKCTTEX-UHFFFAOYSA-N
MW475.47 g/mol
LogP7.63
Rot. Bonds16

About 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione

1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione (PubChem CID 122217012) has the molecular formula C26H35BrO3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione
PubChem CID122217012
Molecular FormulaC26H35BrO3
Molecular Weight475.47 g/mol
Exact Mass474.18
IUPAC Name1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione
SMILESCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C2C=CC=C2)cc1Br
InChIInChI=1S/C26H35BrO3/c1-2-3-4-5-6-7-8-9-10-13-18-30-26-17-16-22(19-23(26)27)25(29)20-24(28)21-14-11-12-15-21/h11-12,14-17,19,21H,2-10,13,18,20H2,1H3
InChIKeyOYADIBRWKCTTEX-UHFFFAOYSA-N
XLogP7.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-(2,6-dimethylphenyl)-4-hexoxybenzamide
CID 4959519
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-N'-(2-ethoxyacetyl)-4-hexoxybenzohydrazide
CID 17140929
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione?
The IUPAC name of 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione (CID 122217012) is 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione?
The canonical SMILES for 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione is CCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C2C=CC=C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione?
The InChIKey is OYADIBRWKCTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrO3/c1-2-3-4-5-6-7-8-9-10-13-18-30-26-17-16-22(19-23(26)27)25(29)20-24(28)21-14-11-12-15-21/h11-12,14-17,19,21H,2-10,13,18,20H2,1H3.
What are the key properties of 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione?
1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione has a molecular weight of 475.47 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-dodecoxyphenyl)-3-cyclopenta-2,4-dien-1-ylpropane-1,3-dione is sourced from PubChem (CID 122217012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).