1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione

C43H60O3 — CID 10531990

IUPAC1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3ccccc3OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H60O3/c1-3-5-7-9-11-13-14-15-17-19-23-36-26-28-37(29-27-36)38-30-32-39(33-31-38)41(44)35-42(45)40-24-20-21-25-43(40)46-34-22-18-16-12-10-8-6-4-2/h20-21,24-33H,3-19,22-23,34-35H2,1-2H3
InChIKeyFEXWIMYLKHNWBX-UHFFFAOYSA-N
MW624.95 g/mol
LogP12.79
Rot. Bonds26

About 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione

1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione (PubChem CID 10531990) has the molecular formula C43H60O3 and a molecular weight of 624.95 g/mol. Its IUPAC name is 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
PubChem CID10531990
Molecular FormulaC43H60O3
Molecular Weight624.95 g/mol
Exact Mass624.45
IUPAC Name1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3ccccc3OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H60O3/c1-3-5-7-9-11-13-14-15-17-19-23-36-26-28-37(29-27-36)38-30-32-39(33-31-38)41(44)35-42(45)40-24-20-21-25-43(40)46-34-22-18-16-12-10-8-6-4-2/h20-21,24-33H,3-19,22-23,34-35H2,1-2H3
InChIKeyFEXWIMYLKHNWBX-UHFFFAOYSA-N
XLogP12.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 512.79
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-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10745023
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione (CID 10531990) is 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione is CCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3ccccc3OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The InChIKey is FEXWIMYLKHNWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O3/c1-3-5-7-9-11-13-14-15-17-19-23-36-26-28-37(29-27-36)38-30-32-39(33-31-38)41(44)35-42(45)40-24-20-21-25-43(40)46-34-22-18-16-12-10-8-6-4-2/h20-21,24-33H,3-19,22-23,34-35H2,1-2H3.
What are the key properties of 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione has a molecular weight of 624.95 g/mol, XLogP of 12.79, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 10531990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).