2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid

C22H17Cl2N3O5 — CID 505313

IUPAC2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C22H17Cl2N3O5/c1-32-19-7-8-25-21(26-19)18(28)11-20(29)27(12-13-3-2-4-14(23)9-13)15-5-6-16(22(30)31)17(24)10-15/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyKFHOGXQEGDSBOY-UHFFFAOYSA-N
MW474.30 g/mol
LogP4.30
Rot. Bonds8

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

2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (PubChem CID 505313) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
PubChem CID505313
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC Name2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C22H17Cl2N3O5/c1-32-19-7-8-25-21(26-19)18(28)11-20(29)27(12-13-3-2-4-14(23)9-13)15-5-6-16(22(30)31)17(24)10-15/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyKFHOGXQEGDSBOY-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 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (CID 505313) is 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is COc1ccnc(C(=O)CC(=O)N(Cc2cccc(Cl)c2)c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is KFHOGXQEGDSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-32-19-7-8-25-21(26-19)18(28)11-20(29)27(12-13-3-2-4-14(23)9-13)15-5-6-16(22(30)31)17(24)10-15/h2-10H,11-12H2,1H3,(H,30,31).
What are the key properties of 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
2-chloro-4-[(3-chlorophenyl)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 2-chloro-4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 505313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).