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

C22H18ClN3O5 — CID 505321

IUPAC4-[(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)cc2)n1
InChIInChI=1S/C22H18ClN3O5/c1-31-19-9-10-24-21(25-19)18(27)12-20(28)26(13-14-3-2-4-16(23)11-14)17-7-5-15(6-8-17)22(29)30/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyDKDXQUUSXVTGPH-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.64
Rot. Bonds8

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

4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (PubChem CID 505321) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
PubChem CID505321
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name4-[(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)cc2)n1
InChIInChI=1S/C22H18ClN3O5/c1-31-19-9-10-24-21(25-19)18(27)12-20(28)26(13-14-3-2-4-16(23)11-14)17-7-5-15(6-8-17)22(29)30/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyDKDXQUUSXVTGPH-UHFFFAOYSA-N
XLogP3.64
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.64
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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Related Compounds

4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-propanamide
CID 504982
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504983
2-Chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzamide
CID 504984
2-Chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505124
3-[(3-chloro-4-methoxy-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505209
3-[(4-amino-3,5-dichloro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505221
5-{(3-Chloro-benzyl)-[3-(4-methoxy-pyrimidin-2-yl)-3-oxo-propionyl]-amino}-N,N-dimethyl-isophthalamide
CID 505223
4-(2-(3-chloro-4-methoxyphenyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
CID 117858432
4-[[3-(4-Methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505121
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
3-[(3-chloro-4-hydroxy-phenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505175

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (CID 505321) is 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 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)cc2)n1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is DKDXQUUSXVTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-31-19-9-10-24-21(25-19)18(27)12-20(28)26(13-14-3-2-4-16(23)11-14)17-7-5-15(6-8-17)22(29)30/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?
4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 439.86 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 505321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).