1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione

C22H30N2O5 — CID 118734554

IUPAC1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O5/c1-4-5-6-7-17(24-14-15(2)21(27)23-22(24)28)13-18(25)10-8-16-9-11-19(26)20(12-16)29-3/h9,11-12,14,17,26H,4-8,10,13H2,1-3H3,(H,23,27,28)
InChIKeyKBLLOCCKEGVZGZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.27
Rot. Bonds11

About 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione

1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118734554) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118734554
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O5/c1-4-5-6-7-17(24-14-15(2)21(27)23-22(24)28)13-18(25)10-8-16-9-11-19(26)20(12-16)29-3/h9,11-12,14,17,26H,4-8,10,13H2,1-3H3,(H,23,27,28)
InChIKeyKBLLOCCKEGVZGZ-UHFFFAOYSA-N
XLogP3.27
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione (CID 118734554) is 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione is CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KBLLOCCKEGVZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-5-6-7-17(24-14-15(2)21(27)23-22(24)28)13-18(25)10-8-16-9-11-19(26)20(12-16)29-3/h9,11-12,14,17,26H,4-8,10,13H2,1-3H3,(H,23,27,28).
What are the key properties of 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione?
1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 402.49 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118734554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).