5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one

C27H28O4 — CID 18954613

IUPAC5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one
SMILESCOC(OC)(C(=O)c1ccccc1CCCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-30-27(31-2,23-17-7-4-8-18-23)26(29)24-19-11-9-13-21(24)14-10-12-20-25(28)22-15-5-3-6-16-22/h3-9,11,13,15-19H,10,12,14,20H2,1-2H3
InChIKeyBXKKKKSLNUQRHJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.61
Rot. Bonds11

About 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one

5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one (PubChem CID 18954613) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one.

Molecular Properties

Compound Name5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one
PubChem CID18954613
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one
SMILESCOC(OC)(C(=O)c1ccccc1CCCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O4/c1-30-27(31-2,23-17-7-4-8-18-23)26(29)24-19-11-9-13-21(24)14-10-12-20-25(28)22-15-5-3-6-16-22/h3-9,11,13,15-19H,10,12,14,20H2,1-2H3
InChIKeyBXKKKKSLNUQRHJ-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one?
The IUPAC name of 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one (CID 18954613) is 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one.
What is the SMILES notation for 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one?
The canonical SMILES for 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one is COC(OC)(C(=O)c1ccccc1CCCCC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one?
The InChIKey is BXKKKKSLNUQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-30-27(31-2,23-17-7-4-8-18-23)26(29)24-19-11-9-13-21(24)14-10-12-20-25(28)22-15-5-3-6-16-22/h3-9,11,13,15-19H,10,12,14,20H2,1-2H3.
What are the key properties of 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one?
5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one has a molecular weight of 416.52 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one is sourced from PubChem (CID 18954613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).