(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione

C24H22ClFO3 — CID 58481482

IUPAC(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)C/C(=C\C2CCOC2)C1=O
InChIInChI=1S/C24H22ClFO3/c1-13-7-16(19-4-3-18(25)11-20(19)26)8-14(2)22(13)23-21(27)10-17(24(23)28)9-15-5-6-29-12-15/h3-4,7-9,11,15,23H,5-6,10,12H2,1-2H3/b17-9+
InChIKeyLTSSNYLGQHJSTJ-RQZCQDPDSA-N
MW412.89 g/mol
LogP5.35
Rot. Bonds3

About (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione

(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 58481482) has the molecular formula C24H22ClFO3 and a molecular weight of 412.89 g/mol. Its IUPAC name is (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione
PubChem CID58481482
Molecular FormulaC24H22ClFO3
Molecular Weight412.89 g/mol
Exact Mass412.12
IUPAC Name(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)C/C(=C\C2CCOC2)C1=O
InChIInChI=1S/C24H22ClFO3/c1-13-7-16(19-4-3-18(25)11-20(19)26)8-14(2)22(13)23-21(27)10-17(24(23)28)9-15-5-6-29-12-15/h3-4,7-9,11,15,23H,5-6,10,12H2,1-2H3/b17-9+
InChIKeyLTSSNYLGQHJSTJ-RQZCQDPDSA-N
XLogP5.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione (CID 58481482) is (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione is Cc1cc(-c2ccc(Cl)cc2F)cc(C)c1C1C(=O)C/C(=C\C2CCOC2)C1=O.
What is the InChIKey of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is LTSSNYLGQHJSTJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H22ClFO3/c1-13-7-16(19-4-3-18(25)11-20(19)26)8-14(2)22(13)23-21(27)10-17(24(23)28)9-15-5-6-29-12-15/h3-4,7-9,11,15,23H,5-6,10,12H2,1-2H3/b17-9+.
What are the key properties of (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione?
(4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione has a molecular weight of 412.89 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(4-chloro-2-fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 58481482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).