2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione

C33H30O4 — CID 175330596

IUPAC2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)c1ccc(CCCCCOC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H30O4/c34-30(26-14-6-1-7-15-26)29-22-20-25(21-23-29)13-5-4-12-24-37-33(31(35)27-16-8-2-9-17-27)32(36)28-18-10-3-11-19-28/h1-3,6-11,14-23,33H,4-5,12-13,24H2
InChIKeyZUYPOMRHLVDOAQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.78
Rot. Bonds13

About 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione

2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione (PubChem CID 175330596) has the molecular formula C33H30O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione
PubChem CID175330596
Molecular FormulaC33H30O4
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Name2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)c1ccc(CCCCCOC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H30O4/c34-30(26-14-6-1-7-15-26)29-22-20-25(21-23-29)13-5-4-12-24-37-33(31(35)27-16-8-2-9-17-27)32(36)28-18-10-3-11-19-28/h1-3,6-11,14-23,33H,4-5,12-13,24H2
InChIKeyZUYPOMRHLVDOAQ-UHFFFAOYSA-N
XLogP6.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(4-benzoylphenyl)pentanenitrile
CID 46197508
[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone
CID 153324958
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707
6-propan-2-yloxyhexylbenzene
CID 57124523
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
2-benzoyl-11-phenylundecanoic acid
CID 54512178
4-benzoyl-2-[3-(4-fluorophenyl)propyl]benzoic acid
CID 143291728
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 22557570

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione (CID 175330596) is 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)c1ccc(CCCCCOC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione?
The InChIKey is ZUYPOMRHLVDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O4/c34-30(26-14-6-1-7-15-26)29-22-20-25(21-23-29)13-5-4-12-24-37-33(31(35)27-16-8-2-9-17-27)32(36)28-18-10-3-11-19-28/h1-3,6-11,14-23,33H,4-5,12-13,24H2.
What are the key properties of 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione?
2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione has a molecular weight of 490.60 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzoylphenyl)pentoxy]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 175330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).