(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C24H25FN2O4 — CID 5390080

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
SMILESCC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1
InChIInChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,28H,10-12H2,1-3H3/b22-20+
InChIKeyCMXLQCWLSHTVMJ-LSDHQDQOSA-N
MW424.47 g/mol
LogP3.13
Rot. Bonds5

About (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5390080) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID5390080
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
SMILESCC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1
InChIInChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,28H,10-12H2,1-3H3/b22-20+
InChIKeyCMXLQCWLSHTVMJ-LSDHQDQOSA-N
XLogP3.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 5390080) is (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is CMXLQCWLSHTVMJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,28H,10-12H2,1-3H3/b22-20+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 424.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).