4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one

C26H18Cl2O4 — CID 59094098

IUPAC4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one
SMILESC=C(C)COc1ccc2c(=O)c3ccccc3oc2c1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C26H18Cl2O4/c1-15(2)14-31-23-13-11-18-25(30)17-6-3-4-9-22(17)32-26(18)24(23)21(29)12-10-16-19(27)7-5-8-20(16)28/h3-13H,1,14H2,2H3
InChIKeyAATCLOJGIJUTNM-UHFFFAOYSA-N
MW465.33 g/mol
LogP7.10
Rot. Bonds6

About 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one

4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one (PubChem CID 59094098) has the molecular formula C26H18Cl2O4 and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one.

Molecular Properties

Compound Name4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one
PubChem CID59094098
Molecular FormulaC26H18Cl2O4
Molecular Weight465.33 g/mol
Exact Mass464.06
IUPAC Name4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one
SMILESC=C(C)COc1ccc2c(=O)c3ccccc3oc2c1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C26H18Cl2O4/c1-15(2)14-31-23-13-11-18-25(30)17-6-3-4-9-22(17)32-26(18)24(23)21(29)12-10-16-19(27)7-5-8-20(16)28/h3-13H,1,14H2,2H3
InChIKeyAATCLOJGIJUTNM-UHFFFAOYSA-N
XLogP7.10
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one?
The IUPAC name of 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one (CID 59094098) is 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one.
What is the SMILES notation for 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one?
The canonical SMILES for 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one is C=C(C)COc1ccc2c(=O)c3ccccc3oc2c1C(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one?
The InChIKey is AATCLOJGIJUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2O4/c1-15(2)14-31-23-13-11-18-25(30)17-6-3-4-9-22(17)32-26(18)24(23)21(29)12-10-16-19(27)7-5-8-20(16)28/h3-13H,1,14H2,2H3.
What are the key properties of 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one?
4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one has a molecular weight of 465.33 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorophenyl)prop-2-enoyl]-3-(2-methylprop-2-enoxy)xanthen-9-one is sourced from PubChem (CID 59094098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).