(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C18H14BrNO4 — CID 55307116

IUPAC(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H14BrNO4/c19-14-5-1-3-12(9-14)11-24-18(23)13-4-2-6-15(10-13)20-16(21)7-8-17(20)22/h1-6,9-10H,7-8,11H2
InChIKeyOFFBDMNCILJCCB-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.46
Rot. Bonds4

About (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate

(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55307116) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55307116
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H14BrNO4/c19-14-5-1-3-12(9-14)11-24-18(23)13-4-2-6-15(10-13)20-16(21)7-8-17(20)22/h1-6,9-10H,7-8,11H2
InChIKeyOFFBDMNCILJCCB-UHFFFAOYSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204428
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8951854
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
(2,5-dimethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808611
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55776817
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
2-(2,6-dichlorophenoxy)ethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204645
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204486

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55307116) is (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is OFFBDMNCILJCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-14-5-1-3-12(9-14)11-24-18(23)13-4-2-6-15(10-13)20-16(21)7-8-17(20)22/h1-6,9-10H,7-8,11H2.
What are the key properties of (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 388.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55307116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).