(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C30H32N2O4 — CID 40905426

IUPAC(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H32N2O4/c1-19(2)36-24-14-10-22(11-15-24)27(33)25-26(21-8-12-23(13-9-21)30(3,4)5)32(29(35)28(25)34)18-20-7-6-16-31-17-20/h6-17,19,26,33H,18H2,1-5H3/t26-/m1/s1
InChIKeyNWIOEWSNJDUPFQ-AREMUKBSSA-N
MW484.60 g/mol
LogP5.79
Rot. Bonds6

About (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40905426) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID40905426
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H32N2O4/c1-19(2)36-24-14-10-22(11-15-24)27(33)25-26(21-8-12-23(13-9-21)30(3,4)5)32(29(35)28(25)34)18-20-7-6-16-31-17-20/h6-17,19,26,33H,18H2,1-5H3/t26-/m1/s1
InChIKeyNWIOEWSNJDUPFQ-AREMUKBSSA-N
XLogP5.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.79
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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6138917
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6070650
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6160380
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5132274
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41000388
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719773
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1323520
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98286931
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40905426) is (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NWIOEWSNJDUPFQ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-19(2)36-24-14-10-22(11-15-24)27(33)25-26(21-8-12-23(13-9-21)30(3,4)5)32(29(35)28(25)34)18-20-7-6-16-31-17-20/h6-17,19,26,33H,18H2,1-5H3/t26-/m1/s1.
What are the key properties of (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40905426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).