1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione

C19H15ClO2 — CID 145021954

IUPAC1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cccc(Cl)c1)C1=CCc2ccccc21
InChIInChI=1S/C19H15ClO2/c20-15-6-3-5-14(12-15)18(21)10-11-19(22)17-9-8-13-4-1-2-7-16(13)17/h1-7,9,12H,8,10-11H2
InChIKeyWGEHICDDDKWONR-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione

1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione (PubChem CID 145021954) has the molecular formula C19H15ClO2 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione
PubChem CID145021954
Molecular FormulaC19H15ClO2
Molecular Weight310.78 g/mol
Exact Mass310.08
IUPAC Name1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1cccc(Cl)c1)C1=CCc2ccccc21
InChIInChI=1S/C19H15ClO2/c20-15-6-3-5-14(12-15)18(21)10-11-19(22)17-9-8-13-4-1-2-7-16(13)17/h1-7,9,12H,8,10-11H2
InChIKeyWGEHICDDDKWONR-UHFFFAOYSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-chlorophenyl)butane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione (CID 145021954) is 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione is O=C(CCC(=O)c1cccc(Cl)c1)C1=CCc2ccccc21.
What is the InChIKey of 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione?
The InChIKey is WGEHICDDDKWONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO2/c20-15-6-3-5-14(12-15)18(21)10-11-19(22)17-9-8-13-4-1-2-7-16(13)17/h1-7,9,12H,8,10-11H2.
What are the key properties of 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione?
1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione has a molecular weight of 310.78 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(3H-inden-1-yl)butane-1,4-dione is sourced from PubChem (CID 145021954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).