2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid

C21H14Cl3N3O4 — CID 505283

IUPAC2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C21H14Cl3N3O4/c22-15-5-2-12(8-17(15)24)11-27(13-3-4-14(21(30)31)16(23)9-13)19(29)10-18(28)20-25-6-1-7-26-20/h1-9H,10-11H2,(H,30,31)
InChIKeySLSHFANKIDZUMV-UHFFFAOYSA-N
MW478.72 g/mol
LogP4.94
Rot. Bonds7

About 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid

2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (PubChem CID 505283) has the molecular formula C21H14Cl3N3O4 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
PubChem CID505283
Molecular FormulaC21H14Cl3N3O4
Molecular Weight478.72 g/mol
Exact Mass477.00
IUPAC Name2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C21H14Cl3N3O4/c22-15-5-2-12(8-17(15)24)11-27(13-3-4-14(21(30)31)16(23)9-13)19(29)10-18(28)20-25-6-1-7-26-20/h1-9H,10-11H2,(H,30,31)
InChIKeySLSHFANKIDZUMV-UHFFFAOYSA-N
XLogP4.94
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid (CID 505283) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)c(Cl)c1)c1ncccn1.
What is the InChIKey of 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
The InChIKey is SLSHFANKIDZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O4/c22-15-5-2-12(8-17(15)24)11-27(13-3-4-14(21(30)31)16(23)9-13)19(29)10-18(28)20-25-6-1-7-26-20/h1-9H,10-11H2,(H,30,31).
What are the key properties of 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid?
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid has a molecular weight of 478.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 505283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).