ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate

C18H17Cl2NO3 — CID 100593471

IUPACethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO3/c1-2-24-18(23)13-5-3-4-6-16(13)21-17(22)10-8-12-7-9-14(19)15(20)11-12/h3-7,9,11H,2,8,10H2,1H3,(H,21,22)
InChIKeyOIXMZYKIZWTQRY-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.74
Rot. Bonds6

About ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate

ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate (PubChem CID 100593471) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
PubChem CID100593471
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Nameethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO3/c1-2-24-18(23)13-5-3-4-6-16(13)21-17(22)10-8-12-7-9-14(19)15(20)11-12/h3-7,9,11H,2,8,10H2,1H3,(H,21,22)
InChIKeyOIXMZYKIZWTQRY-UHFFFAOYSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
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methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
ethyl 2-[3-[(2-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7958134
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-N-methylbenzamide
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CID 163216114
ethyl 2-[3-(2-methyl-1,3-oxazol-4-yl)propanoylamino]benzoate
CID 110679362
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 2-[[2-(2-chloro-4-methylanilino)acetyl]amino]benzoate
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CID 30395458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate (CID 100593471) is ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
The InChIKey is OIXMZYKIZWTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-2-24-18(23)13-5-3-4-6-16(13)21-17(22)10-8-12-7-9-14(19)15(20)11-12/h3-7,9,11H,2,8,10H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate?
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate has a molecular weight of 366.24 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate is sourced from PubChem (CID 100593471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).