methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate

C18H16ClNO4 — CID 110424083

IUPACmethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO4/c1-24-18(23)13-7-3-5-9-15(13)20-17(22)11-10-16(21)12-6-2-4-8-14(12)19/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyBHUSCRQZIDGYIT-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate

methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 110424083) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID110424083
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO4/c1-24-18(23)13-7-3-5-9-15(13)20-17(22)11-10-16(21)12-6-2-4-8-14(12)19/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyBHUSCRQZIDGYIT-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzamide
CID 110676330
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
CID 110343407
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 2-[3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 110334547
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
methyl 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate (CID 110424083) is methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CCC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is BHUSCRQZIDGYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-24-18(23)13-7-3-5-9-15(13)20-17(22)11-10-16(21)12-6-2-4-8-14(12)19/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 345.78 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 110424083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).