(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione

C28H27NO4 — CID 108651009

IUPAC(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2C)ccc1OC(C)C
InChIInChI=1S/C28H27NO4/c1-17(2)33-23-15-14-20(16-19(23)4)26(30)24-25(22-13-9-8-10-18(22)3)29(28(32)27(24)31)21-11-6-5-7-12-21/h5-17,25,30H,1-4H3/b26-24+
InChIKeyPQDAPBIFRXRHSM-SHHOIMCASA-N
MW441.53 g/mol
LogP5.72
Rot. Bonds5

About (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108651009) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108651009
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2C)ccc1OC(C)C
InChIInChI=1S/C28H27NO4/c1-17(2)33-23-15-14-20(16-19(23)4)26(30)24-25(22-13-9-8-10-18(22)3)29(28(32)27(24)31)21-11-6-5-7-12-21/h5-17,25,30H,1-4H3/b26-24+
InChIKeyPQDAPBIFRXRHSM-SHHOIMCASA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638900
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684621
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650994
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578732
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579687
2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 108598992
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
(4E)-1-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650749
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586516
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633951
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630028

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108651009) is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2C)ccc1OC(C)C.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is PQDAPBIFRXRHSM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO4/c1-17(2)33-23-15-14-20(16-19(23)4)26(30)24-25(22-13-9-8-10-18(22)3)29(28(32)27(24)31)21-11-6-5-7-12-21/h5-17,25,30H,1-4H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108651009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).