4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate

C26H24N2O5 — CID 145485506

IUPAC4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate
SMILESC=C(C)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(NO)cc2)cc1.O
InChIInChI=1S/C26H22N2O4.H2O/c1-16(2)17-10-14-21(15-11-17)28-23(18-8-12-20(27-32)13-9-18)22(25(30)26(28)31)24(29)19-6-4-3-5-7-19;/h3-15,22-23,27,32H,1H2,2H3;1H2
InChIKeyLHROFVRUTAYKGW-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.85
Rot. Bonds6

About 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate

4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate (PubChem CID 145485506) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate.

Molecular Properties

Compound Name4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate
PubChem CID145485506
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate
SMILESC=C(C)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(NO)cc2)cc1.O
InChIInChI=1S/C26H22N2O4.H2O/c1-16(2)17-10-14-21(15-11-17)28-23(18-8-12-20(27-32)13-9-18)22(25(30)26(28)31)24(29)19-6-4-3-5-7-19;/h3-15,22-23,27,32H,1H2,2H3;1H2
InChIKeyLHROFVRUTAYKGW-UHFFFAOYSA-N
XLogP3.85
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminobenzoyl)-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 123294023
5-(4-fluorophenyl)-1-[4-[1-(methoxyamino)ethenyl]phenyl]-4-(4-methoxybenzoyl)pyrrolidine-2,3-dione
CID 123888194
4-benzoyl-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 4218140
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
5-(3,4-dimethoxyphenyl)-4-(4-methoxybenzoyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 58045228
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123918730
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-[4-(methoxyiminomethyl)phenyl]pyrrolidine-2,3-dione
CID 123175391
4-(4-methylbenzoyl)-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 123298980
2-(4-benzoyl-2,3-dioxo-5-phenylpyrrolidin-1-yl)acetic acid
CID 24828116
6-[4-(4-methylbenzoyl)-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 123947287

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate?
The IUPAC name of 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate (CID 145485506) is 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate.
What is the SMILES notation for 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate?
The canonical SMILES for 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate is C=C(C)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccccc3)C2c2ccc(NO)cc2)cc1.O.
What is the InChIKey of 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate?
The InChIKey is LHROFVRUTAYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4.H2O/c1-16(2)17-10-14-21(15-11-17)28-23(18-8-12-20(27-32)13-9-18)22(25(30)26(28)31)24(29)19-6-4-3-5-7-19;/h3-15,22-23,27,32H,1H2,2H3;1H2.
What are the key properties of 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate?
4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate has a molecular weight of 444.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-[4-(hydroxyamino)phenyl]-1-(4-prop-1-en-2-ylphenyl)pyrrolidine-2,3-dione;hydrate is sourced from PubChem (CID 145485506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).