2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one

C26H22Cl2O4 — CID 158396640

IUPAC2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
SMILESCC(C)C(C)CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C26H22Cl2O4/c1-13(2)14(3)8-21(29)15-4-6-16(7-5-15)26-17-9-19(27)22(30)11-24(17)32-25-12-23(31)20(28)10-18(25)26/h4-7,9-14,30H,8H2,1-3H3
InChIKeyGXPUPFCTEBJGGE-UHFFFAOYSA-N
MW469.36 g/mol
LogP7.44
Rot. Bonds5

About 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one

2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one (PubChem CID 158396640) has the molecular formula C26H22Cl2O4 and a molecular weight of 469.36 g/mol. Its IUPAC name is 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
PubChem CID158396640
Molecular FormulaC26H22Cl2O4
Molecular Weight469.36 g/mol
Exact Mass468.09
IUPAC Name2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
SMILESCC(C)C(C)CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C26H22Cl2O4/c1-13(2)14(3)8-21(29)15-4-6-16(7-5-15)26-17-9-19(27)22(30)11-24(17)32-25-12-23(31)20(28)10-18(25)26/h4-7,9-14,30H,8H2,1-3H3
InChIKeyGXPUPFCTEBJGGE-UHFFFAOYSA-N
XLogP7.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one?
The IUPAC name of 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one (CID 158396640) is 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one.
What is the SMILES notation for 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one?
The canonical SMILES for 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one is CC(C)C(C)CC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one?
The InChIKey is GXPUPFCTEBJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2O4/c1-13(2)14(3)8-21(29)15-4-6-16(7-5-15)26-17-9-19(27)22(30)11-24(17)32-25-12-23(31)20(28)10-18(25)26/h4-7,9-14,30H,8H2,1-3H3.
What are the key properties of 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one?
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one has a molecular weight of 469.36 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one is sourced from PubChem (CID 158396640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).