(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C24H20ClNO6 — CID 41066838

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O
InChIInChI=1S/C24H20ClNO6/c1-2-31-19-12-15(7-10-18(19)27)21-20(22(28)14-5-8-16(25)9-6-14)23(29)24(30)26(21)13-17-4-3-11-32-17/h3-12,21,27-28H,2,13H2,1H3/t21-/m0/s1
InChIKeyCCTNAQBBGFUJMK-NRFANRHFSA-N
MW453.88 g/mol
LogP4.66
Rot. Bonds6

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41066838) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41066838
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O
InChIInChI=1S/C24H20ClNO6/c1-2-31-19-12-15(7-10-18(19)27)21-20(22(28)14-5-8-16(25)9-6-14)23(29)24(30)26(21)13-17-4-3-11-32-17/h3-12,21,27-28H,2,13H2,1H3/t21-/m0/s1
InChIKeyCCTNAQBBGFUJMK-NRFANRHFSA-N
XLogP4.66
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98317884
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98324859
5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3800874
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292741
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633515
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641243
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98329561
(5S)-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7432188
(4E)-5-(3-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6120969

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 41066838) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc([C@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CCTNAQBBGFUJMK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClNO6/c1-2-31-19-12-15(7-10-18(19)27)21-20(22(28)14-5-8-16(25)9-6-14)23(29)24(30)26(21)13-17-4-3-11-32-17/h3-12,21,27-28H,2,13H2,1H3/t21-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 453.88 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41066838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).