3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

C24H23ClN4O5 — CID 118945204

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCCc1oc2ccc(Nc3nc(=O)n(CCC(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C24H23ClN4O5/c1-3-19-14(2)18-12-17(8-9-20(18)34-19)26-22-27-23(32)28(11-10-21(30)31)24(33)29(22)13-15-4-6-16(25)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyBYQHHIHOWTTXJZ-UHFFFAOYSA-N
MW482.92 g/mol
LogP3.94
Rot. Bonds8

About 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 118945204) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
PubChem CID118945204
Molecular FormulaC24H23ClN4O5
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCCc1oc2ccc(Nc3nc(=O)n(CCC(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C24H23ClN4O5/c1-3-19-14(2)18-12-17(8-9-20(18)34-19)26-22-27-23(32)28(11-10-21(30)31)24(33)29(22)13-15-4-6-16(25)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyBYQHHIHOWTTXJZ-UHFFFAOYSA-N
XLogP3.94
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 118945204) is 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is CCc1oc2ccc(Nc3nc(=O)n(CCC(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is BYQHHIHOWTTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-3-19-14(2)18-12-17(8-9-20(18)34-19)26-22-27-23(32)28(11-10-21(30)31)24(33)29(22)13-15-4-6-16(25)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 482.92 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 118945204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).