(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H23FN2O4 — CID 40916624

IUPAC(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H23FN2O4/c1-2-14-33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)16-17-6-5-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3/t23-/m0/s1
InChIKeyVYDNCOOIQQCEHC-QHCPKHFHSA-N
MW446.48 g/mol
LogP4.63
Rot. Bonds7

About (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40916624) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID40916624
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H23FN2O4/c1-2-14-33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)16-17-6-5-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3/t23-/m0/s1
InChIKeyVYDNCOOIQQCEHC-QHCPKHFHSA-N
XLogP4.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.63
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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Related Compounds

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3146584
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1323520
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477474
(4Z)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6173810
(4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376390
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41058716
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645321
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40916624) is (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is VYDNCOOIQQCEHC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-2-14-33-19-11-9-18(10-12-19)24(30)22-23(20-7-3-4-8-21(20)27)29(26(32)25(22)31)16-17-6-5-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3/t23-/m0/s1.
What are the key properties of (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40916624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).