methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate

C20H18ClN3O4 — CID 110424464

IUPACmethyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(c2ccccc2)c2nnc(C)o2)c1
InChIInChI=1S/C20H18ClN3O4/c1-12-23-24-19(28-12)15(13-6-4-3-5-7-13)11-18(25)22-17-10-14(20(26)27-2)8-9-16(17)21/h3-10,15H,11H2,1-2H3,(H,22,25)
InChIKeyQZGSDQBHYHZOHH-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.98
Rot. Bonds6

About methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate

methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate (PubChem CID 110424464) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate
PubChem CID110424464
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namemethyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(c2ccccc2)c2nnc(C)o2)c1
InChIInChI=1S/C20H18ClN3O4/c1-12-23-24-19(28-12)15(13-6-4-3-5-7-13)11-18(25)22-17-10-14(20(26)27-2)8-9-16(17)21/h3-10,15H,11H2,1-2H3,(H,22,25)
InChIKeyQZGSDQBHYHZOHH-UHFFFAOYSA-N
XLogP3.98
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 110424323
N-(3,5-dichlorophenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanamide
CID 110427670
N-(2-ethoxyphenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanamide
CID 110422172
propyl 4-chloro-3-(3,3-diphenylpropanoylamino)benzoate
CID 7312050
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
N-(4-bromophenyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanamide
CID 110421688
N-[4-(diethylamino)-2-methylphenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanamide
CID 110428231
methyl 4-chloro-3-[[2-(2,4-dimethyl-1,3-oxazol-5-yl)acetyl]amino]benzoate
CID 110680159
N-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanamide
CID 110415298

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate (CID 110424464) is methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CC(c2ccccc2)c2nnc(C)o2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The InChIKey is QZGSDQBHYHZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-12-23-24-19(28-12)15(13-6-4-3-5-7-13)11-18(25)22-17-10-14(20(26)27-2)8-9-16(17)21/h3-10,15H,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 110424464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).