(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C30H32N2O5 — CID 40995417

IUPAC(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1C
InChIInChI=1S/C30H32N2O5/c1-4-6-16-37-25-14-11-23(17-20(25)3)28(33)26-27(22-9-12-24(13-10-22)36-5-2)32(30(35)29(26)34)19-21-8-7-15-31-18-21/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3/t27-/m1/s1
InChIKeySXXNYVLZDWEMTI-HHHXNRCGSA-N
MW500.60 g/mol
LogP5.59
Rot. Bonds10

About (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40995417) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID40995417
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1C
InChIInChI=1S/C30H32N2O5/c1-4-6-16-37-25-14-11-23(17-20(25)3)28(33)26-27(22-9-12-24(13-10-22)36-5-2)32(30(35)29(26)34)19-21-8-7-15-31-18-21/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3/t27-/m1/s1
InChIKeySXXNYVLZDWEMTI-HHHXNRCGSA-N
XLogP5.59
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98310356
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2919455
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98387176
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3418170
5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2913090
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6043450
(4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317887
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312187
(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312208
4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5142954
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312220

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40995417) is (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1C.
What is the InChIKey of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SXXNYVLZDWEMTI-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-4-6-16-37-25-14-11-23(17-20(25)3)28(33)26-27(22-9-12-24(13-10-22)36-5-2)32(30(35)29(26)34)19-21-8-7-15-31-18-21/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3/t27-/m1/s1.
What are the key properties of (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).