(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione

C20H16BrNO3 — CID 139259739

IUPAC(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C(/C=C/c1ccc(Br)cc1)C[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H16BrNO3/c21-16-9-6-14(7-10-16)8-11-18(23)12-15-13-19(24)22(20(15)25)17-4-2-1-3-5-17/h1-11,15H,12-13H2/b11-8+/t15-/m0/s1
InChIKeyHWIGOPBSEHAZSZ-SHQCLWGWSA-N
MW398.26 g/mol
LogP4.00
Rot. Bonds5

About (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione

(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 139259739) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID139259739
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C(/C=C/c1ccc(Br)cc1)C[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H16BrNO3/c21-16-9-6-14(7-10-16)8-11-18(23)12-15-13-19(24)22(20(15)25)17-4-2-1-3-5-17/h1-11,15H,12-13H2/b11-8+/t15-/m0/s1
InChIKeyHWIGOPBSEHAZSZ-SHQCLWGWSA-N
XLogP4.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 3494837
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
3-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2910200
bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 143886066
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
CID 71725303
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione (CID 139259739) is (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione is O=C(/C=C/c1ccc(Br)cc1)C[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is HWIGOPBSEHAZSZ-SHQCLWGWSA-N. The full InChI is InChI=1S/C20H16BrNO3/c21-16-9-6-14(7-10-16)8-11-18(23)12-15-13-19(24)22(20(15)25)17-4-2-1-3-5-17/h1-11,15H,12-13H2/b11-8+/t15-/m0/s1.
What are the key properties of (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione?
(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 398.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 139259739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).