3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

C22H22Cl2N4O5 — CID 58578545

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O5/c1-13(2)33-18-8-7-16(11-17(18)24)25-20-26-21(31)27(10-9-19(29)30)22(32)28(20)12-14-3-5-15(23)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,29,30)(H,25,26,31)
InChIKeyLTHMPYWKRCESAL-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.77
Rot. Bonds9

About 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid

3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 58578545) has the molecular formula C22H22Cl2N4O5 and a molecular weight of 493.35 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
PubChem CID58578545
Molecular FormulaC22H22Cl2N4O5
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O5/c1-13(2)33-18-8-7-16(11-17(18)24)25-20-26-21(31)27(10-9-19(29)30)22(32)28(20)12-14-3-5-15(23)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,29,30)(H,25,26,31)
InChIKeyLTHMPYWKRCESAL-UHFFFAOYSA-N
XLogP3.77
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 58578545) is 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is CC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is LTHMPYWKRCESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O5/c1-13(2)33-18-8-7-16(11-17(18)24)25-20-26-21(31)27(10-9-19(29)30)22(32)28(20)12-14-3-5-15(23)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,29,30)(H,25,26,31).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 493.35 g/mol, XLogP of 3.77, 9 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-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 58578545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).