4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one

C25H20O5 — CID 6540182

IUPAC4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H20O5/c1-15(26)16-7-9-17(10-8-16)18-5-4-6-19(11-18)21-14-24(27)30-23-13-20(28-2)12-22(29-3)25(21)23/h4-14H,1-3H3
InChIKeyZTMDVTXFGUWPEU-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.35
Rot. Bonds5

About 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one

4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540182) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540182
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H20O5/c1-15(26)16-7-9-17(10-8-16)18-5-4-6-19(11-18)21-14-24(27)30-23-13-20(28-2)12-22(29-3)25(21)23/h4-14H,1-3H3
InChIKeyZTMDVTXFGUWPEU-UHFFFAOYSA-N
XLogP5.35
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one (CID 6540182) is 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is ZTMDVTXFGUWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-15(26)16-7-9-17(10-8-16)18-5-4-6-19(11-18)21-14-24(27)30-23-13-20(28-2)12-22(29-3)25(21)23/h4-14H,1-3H3.
What are the key properties of 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one?
4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 400.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetylphenyl)phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).