2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione

C20H17ClO2 — CID 15116822

IUPAC2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione
SMILESC=C(CC1(C)C(=O)c2ccc(C)cc2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClO2/c1-12-7-8-16-17(9-12)19(23)20(3,18(16)22)11-13(2)14-5-4-6-15(21)10-14/h4-10H,2,11H2,1,3H3
InChIKeyUXUYKRXYVVPWKN-UHFFFAOYSA-N
MW324.81 g/mol
LogP5.14
Rot. Bonds3

About 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione

2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione (PubChem CID 15116822) has the molecular formula C20H17ClO2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione
PubChem CID15116822
Molecular FormulaC20H17ClO2
Molecular Weight324.81 g/mol
Exact Mass324.09
IUPAC Name2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione
SMILESC=C(CC1(C)C(=O)c2ccc(C)cc2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClO2/c1-12-7-8-16-17(9-12)19(23)20(3,18(16)22)11-13(2)14-5-4-6-15(21)10-14/h4-10H,2,11H2,1,3H3
InChIKeyUXUYKRXYVVPWKN-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.81
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione?
The IUPAC name of 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione (CID 15116822) is 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione.
What is the SMILES notation for 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione?
The canonical SMILES for 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione is C=C(CC1(C)C(=O)c2ccc(C)cc2C1=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione?
The InChIKey is UXUYKRXYVVPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO2/c1-12-7-8-16-17(9-12)19(23)20(3,18(16)22)11-13(2)14-5-4-6-15(21)10-14/h4-10H,2,11H2,1,3H3.
What are the key properties of 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione?
2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione has a molecular weight of 324.81 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)prop-2-enyl]-2,5-dimethylindene-1,3-dione is sourced from PubChem (CID 15116822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).