(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione

C19H14ClFN2O3 — CID 127243582

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione
SMILESCC1Cc2cc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)ccc2O1
InChIInChI=1S/C19H14ClFN2O3/c1-10-6-12-7-11(2-5-17(12)26-10)8-14-18(24)22-23(19(14)25)13-3-4-16(21)15(20)9-13/h2-5,7-10H,6H2,1H3,(H,22,24)/b14-8+
InChIKeyLOHFBMADEYULMM-RIYZIHGNSA-N
MW372.78 g/mol
LogP3.26
Rot. Bonds2

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 127243582) has the molecular formula C19H14ClFN2O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID127243582
Molecular FormulaC19H14ClFN2O3
Molecular Weight372.78 g/mol
Exact Mass372.07
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione
SMILESCC1Cc2cc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)ccc2O1
InChIInChI=1S/C19H14ClFN2O3/c1-10-6-12-7-11(2-5-17(12)26-10)8-14-18(24)22-23(19(14)25)13-3-4-16(21)15(20)9-13/h2-5,7-10H,6H2,1H3,(H,22,24)/b14-8+
InChIKeyLOHFBMADEYULMM-RIYZIHGNSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione
CID 2290512
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
4-[(E)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzaldehyde
CID 1021434
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 4254765
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300
1-(3,4-dichlorophenyl)-4-(pyridin-4-ylmethylidene)pyrazolidine-3,5-dione
CID 71835127

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione (CID 127243582) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione is CC1Cc2cc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)ccc2O1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is LOHFBMADEYULMM-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H14ClFN2O3/c1-10-6-12-7-11(2-5-17(12)26-10)8-14-18(24)22-23(19(14)25)13-3-4-16(21)15(20)9-13/h2-5,7-10H,6H2,1H3,(H,22,24)/b14-8+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 372.78 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 127243582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).