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

C19H14Cl2N2O3 — CID 2290512

IUPAC(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione
SMILESC[C@H]1Cc2cc(/C=C3\C(=O)NN(c4cc(Cl)cc(Cl)c4)C3=O)ccc2O1
InChIInChI=1S/C19H14Cl2N2O3/c1-10-4-12-5-11(2-3-17(12)26-10)6-16-18(24)22-23(19(16)25)15-8-13(20)7-14(21)9-15/h2-3,5-10H,4H2,1H3,(H,22,24)/b16-6+/t10-/m0/s1
InChIKeyDKYLXPXPXYCNBP-JIURPICXSA-N
MW389.24 g/mol
LogP3.78
Rot. Bonds2

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

(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 2290512) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID2290512
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione
SMILESC[C@H]1Cc2cc(/C=C3\C(=O)NN(c4cc(Cl)cc(Cl)c4)C3=O)ccc2O1
InChIInChI=1S/C19H14Cl2N2O3/c1-10-4-12-5-11(2-3-17(12)26-10)6-16-18(24)22-23(19(16)25)15-8-13(20)7-14(21)9-15/h2-3,5-10H,4H2,1H3,(H,22,24)/b16-6+/t10-/m0/s1
InChIKeyDKYLXPXPXYCNBP-JIURPICXSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione (CID 2290512) is (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione is C[C@H]1Cc2cc(/C=C3\C(=O)NN(c4cc(Cl)cc(Cl)c4)C3=O)ccc2O1.
What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is DKYLXPXPXYCNBP-JIURPICXSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-10-4-12-5-11(2-3-17(12)26-10)6-16-18(24)22-23(19(16)25)15-8-13(20)7-14(21)9-15/h2-3,5-10H,4H2,1H3,(H,22,24)/b16-6+/t10-/m0/s1.
What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 389.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dichlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 2290512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).