2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide

C29H28BrN3O5 — CID 122192828

IUPAC2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H28BrN3O5/c30-22-9-13-24(14-10-22)37-20-6-2-5-18-32-19-17-28(35)33(29(32)36)21-27(34)31-23-11-15-26(16-12-23)38-25-7-3-1-4-8-25/h1,3-4,7-17,19H,2,5-6,18,20-21H2,(H,31,34)
InChIKeyQUKVHHWKPQCLSL-UHFFFAOYSA-N
MW578.46 g/mol
LogP5.45
Rot. Bonds12

About 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide

2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 122192828) has the molecular formula C29H28BrN3O5 and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID122192828
Molecular FormulaC29H28BrN3O5
Molecular Weight578.46 g/mol
Exact Mass577.12
IUPAC Name2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H28BrN3O5/c30-22-9-13-24(14-10-22)37-20-6-2-5-18-32-19-17-28(35)33(29(32)36)21-27(34)31-23-11-15-26(16-12-23)38-25-7-3-1-4-8-25/h1,3-4,7-17,19H,2,5-6,18,20-21H2,(H,31,34)
InChIKeyQUKVHHWKPQCLSL-UHFFFAOYSA-N
XLogP5.45
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide (CID 122192828) is 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide is O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is QUKVHHWKPQCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O5/c30-22-9-13-24(14-10-22)37-20-6-2-5-18-32-19-17-28(35)33(29(32)36)21-27(34)31-23-11-15-26(16-12-23)38-25-7-3-1-4-8-25/h1,3-4,7-17,19H,2,5-6,18,20-21H2,(H,31,34).
What are the key properties of 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 578.46 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-bromophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 122192828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).