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

C30H28N4O5 — CID 122192830

IUPAC2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESN#Cc1ccc(OCCCCCn2ccc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C30H28N4O5/c31-21-23-9-13-25(14-10-23)38-20-6-2-5-18-33-19-17-29(36)34(30(33)37)22-28(35)32-24-11-15-27(16-12-24)39-26-7-3-1-4-8-26/h1,3-4,7-17,19H,2,5-6,18,20,22H2,(H,32,35)
InChIKeyKDBQKNPKBXXOJF-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.56
Rot. Bonds12

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

2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 122192830) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID122192830
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESN#Cc1ccc(OCCCCCn2ccc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2=O)cc1
InChIInChI=1S/C30H28N4O5/c31-21-23-9-13-25(14-10-23)38-20-6-2-5-18-33-19-17-29(36)34(30(33)37)22-28(35)32-24-11-15-27(16-12-24)39-26-7-3-1-4-8-26/h1,3-4,7-17,19H,2,5-6,18,20,22H2,(H,32,35)
InChIKeyKDBQKNPKBXXOJF-UHFFFAOYSA-N
XLogP4.56
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide (CID 122192830) is 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide is N#Cc1ccc(OCCCCCn2ccc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c2=O)cc1.
What is the InChIKey of 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is KDBQKNPKBXXOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c31-21-23-9-13-25(14-10-23)38-20-6-2-5-18-33-19-17-29(36)34(30(33)37)22-28(35)32-24-11-15-27(16-12-24)39-26-7-3-1-4-8-26/h1,3-4,7-17,19H,2,5-6,18,20,22H2,(H,32,35).
What are the key properties of 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide?
2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 524.58 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-cyanophenoxy)pentyl]-2,6-dioxopyrimidin-1-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 122192830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).