1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione

C23H28O3 — CID 20503132

IUPAC1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)CC(=O)CC)cc2)cc1
InChIInChI=1S/C23H28O3/c1-3-5-6-7-16-26-22-14-12-19(13-15-22)18-8-10-20(11-9-18)23(25)17-21(24)4-2/h8-15H,3-7,16-17H2,1-2H3
InChIKeyGTFVYAXOCRTYEZ-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.86
Rot. Bonds11

About 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione

1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione (PubChem CID 20503132) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
PubChem CID20503132
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)CC(=O)CC)cc2)cc1
InChIInChI=1S/C23H28O3/c1-3-5-6-7-16-26-22-14-12-19(13-15-22)18-8-10-20(11-9-18)23(25)17-21(24)4-2/h8-15H,3-7,16-17H2,1-2H3
InChIKeyGTFVYAXOCRTYEZ-UHFFFAOYSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.86
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-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione?
The IUPAC name of 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione (CID 20503132) is 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione.
What is the SMILES notation for 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione?
The canonical SMILES for 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione is CCCCCCOc1ccc(-c2ccc(C(=O)CC(=O)CC)cc2)cc1.
What is the InChIKey of 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione?
The InChIKey is GTFVYAXOCRTYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-5-6-7-16-26-22-14-12-19(13-15-22)18-8-10-20(11-9-18)23(25)17-21(24)4-2/h8-15H,3-7,16-17H2,1-2H3.
What are the key properties of 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione?
1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione has a molecular weight of 352.47 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione is sourced from PubChem (CID 20503132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).