methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate

C17H16Cl2N2O3 — CID 109037981

IUPACmethyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-24-17(23)11-5-6-14(19)15(9-11)20-8-7-16(22)21-13-4-2-3-12(18)10-13/h2-6,9-10,20H,7-8H2,1H3,(H,21,22)
InChIKeyBFDFCHMUBLTXND-UHFFFAOYSA-N
MW367.23 g/mol
LogP4.22
Rot. Bonds6

About methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate

methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109037981) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
PubChem CID109037981
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Namemethyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-24-17(23)11-5-6-14(19)15(9-11)20-8-7-16(22)21-13-4-2-3-12(18)10-13/h2-6,9-10,20H,7-8H2,1H3,(H,21,22)
InChIKeyBFDFCHMUBLTXND-UHFFFAOYSA-N
XLogP4.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 109041573
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 4-chloro-3-[[4-(3-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424495
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chlorophenyl)propanamide
CID 109038015
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
N-(3-chlorophenyl)-3-(2-ethoxyanilino)propanamide
CID 109037963
N-(4-acetylphenyl)-3-(2,5-dichloroanilino)propanamide
CID 109041021
methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 2228342
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759
methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
CID 109020176

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate (CID 109037981) is methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCCC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is BFDFCHMUBLTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-24-17(23)11-5-6-14(19)15(9-11)20-8-7-16(22)21-13-4-2-3-12(18)10-13/h2-6,9-10,20H,7-8H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate?
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 367.23 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109037981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).