(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C26H23NO6 — CID 27304061

IUPAC(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H23NO6/c1-3-13-32-19-11-9-17(10-12-19)24(28)22-23(18-6-4-7-20(15-18)31-2)27(26(30)25(22)29)16-21-8-5-14-33-21/h3-12,14-15,23,28H,1,13,16H2,2H3/t23-/m0/s1
InChIKeyRPIPNQIENAKHRN-QHCPKHFHSA-N
MW445.47 g/mol
LogP4.47
Rot. Bonds8

About (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 27304061) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID27304061
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H23NO6/c1-3-13-32-19-11-9-17(10-12-19)24(28)22-23(18-6-4-7-20(15-18)31-2)27(26(30)25(22)29)16-21-8-5-14-33-21/h3-12,14-15,23,28H,1,13,16H2,2H3/t23-/m0/s1
InChIKeyRPIPNQIENAKHRN-QHCPKHFHSA-N
XLogP4.47
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6015061
1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4121463
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6107756
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4103859
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4633387
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613422
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7074297
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 75095289
(5R)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27302941
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 27304061) is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1.
What is the InChIKey of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RPIPNQIENAKHRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23NO6/c1-3-13-32-19-11-9-17(10-12-19)24(28)22-23(18-6-4-7-20(15-18)31-2)27(26(30)25(22)29)16-21-8-5-14-33-21/h3-12,14-15,23,28H,1,13,16H2,2H3/t23-/m0/s1.
What are the key properties of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27304061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).