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

C37H48O3 — CID 10745023

IUPAC1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3cccc(OCCCC)c3)cc2)cc1
InChIInChI=1S/C37H48O3/c1-3-5-7-8-9-10-11-12-13-14-16-30-19-21-31(22-20-30)32-23-25-33(26-24-32)36(38)29-37(39)34-17-15-18-35(28-34)40-27-6-4-2/h15,17-26,28H,3-14,16,27,29H2,1-2H3
InChIKeyWQYWBMRGQDTKFD-UHFFFAOYSA-N
MW540.79 g/mol
LogP10.45
Rot. Bonds20

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

1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione (PubChem CID 10745023) has the molecular formula C37H48O3 and a molecular weight of 540.79 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
PubChem CID10745023
Molecular FormulaC37H48O3
Molecular Weight540.79 g/mol
Exact Mass540.36
IUPAC Name1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3cccc(OCCCC)c3)cc2)cc1
InChIInChI=1S/C37H48O3/c1-3-5-7-8-9-10-11-12-13-14-16-30-19-21-31(22-20-30)32-23-25-33(26-24-32)36(38)29-37(39)34-17-15-18-35(28-34)40-27-6-4-2/h15,17-26,28H,3-14,16,27,29H2,1-2H3
InChIKeyWQYWBMRGQDTKFD-UHFFFAOYSA-N
XLogP10.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 510.45
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

[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
1-(2-decoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10531990
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
CID 20503132
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione (CID 10745023) is 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione is CCCCCCCCCCCCc1ccc(-c2ccc(C(=O)CC(=O)c3cccc(OCCCC)c3)cc2)cc1.
What is the InChIKey of 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
The InChIKey is WQYWBMRGQDTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O3/c1-3-5-7-8-9-10-11-12-13-14-16-30-19-21-31(22-20-30)32-23-25-33(26-24-32)36(38)29-37(39)34-17-15-18-35(28-34)40-27-6-4-2/h15,17-26,28H,3-14,16,27,29H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione?
1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione has a molecular weight of 540.79 g/mol, XLogP of 10.45, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 10745023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).