4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid

C22H17Cl2N3O5 — CID 504981

IUPAC4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H17Cl2N3O5/c1-32-19-8-9-25-21(26-19)18(28)11-20(29)27(12-13-2-7-16(23)17(24)10-13)15-5-3-14(4-6-15)22(30)31/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyQDWVTXSFDCTKIF-UHFFFAOYSA-N
MW474.30 g/mol
LogP4.30
Rot. Bonds8

About 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid

4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (PubChem CID 504981) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
PubChem CID504981
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC Name4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H17Cl2N3O5/c1-32-19-8-9-25-21(26-19)18(28)11-20(29)27(12-13-2-7-16(23)17(24)10-13)15-5-3-14(4-6-15)22(30)31/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyQDWVTXSFDCTKIF-UHFFFAOYSA-N
XLogP4.30
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (CID 504981) is 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is QDWVTXSFDCTKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-32-19-8-9-25-21(26-19)18(28)11-20(29)27(12-13-2-7-16(23)17(24)10-13)15-5-3-14(4-6-15)22(30)31/h2-10H,11-12H2,1H3,(H,30,31).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 474.30 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 504981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).