4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

C24H25BrN2O4 — CID 44581137

IUPAC4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CCC(c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIInChI=1S/C24H25BrN2O4/c25-20-7-1-16(2-8-20)15-27-13-10-19(11-14-27)24(12-9-21(28)26-23(24)31)18-5-3-17(4-6-18)22(29)30/h1-8,19H,9-15H2,(H,29,30)(H,26,28,31)
InChIKeyUPVYFHOSLXYKOX-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.73
Rot. Bonds5

About 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (PubChem CID 44581137) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
PubChem CID44581137
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CCC(c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIInChI=1S/C24H25BrN2O4/c25-20-7-1-16(2-8-20)15-27-13-10-19(11-14-27)24(12-9-21(28)26-23(24)31)18-5-3-17(4-6-18)22(29)30/h1-8,19H,9-15H2,(H,29,30)(H,26,28,31)
InChIKeyUPVYFHOSLXYKOX-UHFFFAOYSA-N
XLogP3.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The IUPAC name of 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (CID 44581137) is 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is O=C1CCC(c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1.
What is the InChIKey of 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The InChIKey is UPVYFHOSLXYKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c25-20-7-1-16(2-8-20)15-27-13-10-19(11-14-27)24(12-9-21(28)26-23(24)31)18-5-3-17(4-6-18)22(29)30/h1-8,19H,9-15H2,(H,29,30)(H,26,28,31).
What are the key properties of 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid has a molecular weight of 485.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is sourced from PubChem (CID 44581137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).