2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione

C28H25ClFNO3 — CID 157413134

IUPAC2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cn2)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc(F)c2)C1=O
InChIInChI=1S/C28H25ClFNO3/c1-16-10-19(24-9-7-21(29)15-31-24)11-17(2)26(16)27-25(33)14-20(28(27)34)13-23(32)8-6-18-4-3-5-22(30)12-18/h3-5,7,9-12,15,20,27H,6,8,13-14H2,1-2H3
InChIKeyBONHHPWQEIKQGG-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione

2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione (PubChem CID 157413134) has the molecular formula C28H25ClFNO3 and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione
PubChem CID157413134
Molecular FormulaC28H25ClFNO3
Molecular Weight477.96 g/mol
Exact Mass477.15
IUPAC Name2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cn2)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc(F)c2)C1=O
InChIInChI=1S/C28H25ClFNO3/c1-16-10-19(24-9-7-21(29)15-31-24)11-17(2)26(16)27-25(33)14-20(28(27)34)13-23(32)8-6-18-4-3-5-22(30)12-18/h3-5,7,9-12,15,20,27H,6,8,13-14H2,1-2H3
InChIKeyBONHHPWQEIKQGG-UHFFFAOYSA-N
XLogP5.99
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione (CID 157413134) is 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione is Cc1cc(-c2ccc(Cl)cn2)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc(F)c2)C1=O.
What is the InChIKey of 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The InChIKey is BONHHPWQEIKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO3/c1-16-10-19(24-9-7-21(29)15-31-24)11-17(2)26(16)27-25(33)14-20(28(27)34)13-23(32)8-6-18-4-3-5-22(30)12-18/h3-5,7,9-12,15,20,27H,6,8,13-14H2,1-2H3.
What are the key properties of 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione has a molecular weight of 477.96 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione is sourced from PubChem (CID 157413134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).