3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate

C21H22ClNO4 — CID 5258804

IUPAC3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H22ClNO4/c1-14(2)10-11-27-21(26)16-8-9-17(22)18(12-16)23-20(25)13-19(24)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyBMOLPINATFNCGA-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.75
Rot. Bonds8

About 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate

3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate (PubChem CID 5258804) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
PubChem CID5258804
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H22ClNO4/c1-14(2)10-11-27-21(26)16-8-9-17(22)18(12-16)23-20(25)13-19(24)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyBMOLPINATFNCGA-UHFFFAOYSA-N
XLogP4.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-chloro-3-(3,3-diphenylpropanoylamino)benzoate
CID 7312050
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide
CID 154130409
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3-phenylpropanamide
CID 2220274
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
N-(5-acetyl-2-chlorophenyl)-5-oxo-5-phenylpentanamide
CID 108807598

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate?
The IUPAC name of 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate (CID 5258804) is 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate is CC(C)CCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)c2ccccc2)c1.
What is the InChIKey of 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate?
The InChIKey is BMOLPINATFNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14(2)10-11-27-21(26)16-8-9-17(22)18(12-16)23-20(25)13-19(24)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate?
3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate has a molecular weight of 387.86 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 5258804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).