ethyl 4-(2-chloropropanoylamino)benzoate

C12H14ClNO3 — CID 42599434

IUPACethyl 4-(2-chloropropanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyMDHXPVGOYFJILO-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.43
Rot. Bonds4

About ethyl 4-(2-chloropropanoylamino)benzoate

ethyl 4-(2-chloropropanoylamino)benzoate (PubChem CID 42599434) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 4-(2-chloropropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloropropanoylamino)benzoate
PubChem CID42599434
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 4-(2-chloropropanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyMDHXPVGOYFJILO-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate
CID 3026437
4-[[(2S)-2-chloropropanoyl]amino]benzamide
CID 2118148
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
N-[4-(2-aminoacetyl)phenyl]-2-chloropropanamide
CID 170860591
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropropanoylamino)benzoate?
The IUPAC name of ethyl 4-(2-chloropropanoylamino)benzoate (CID 42599434) is ethyl 4-(2-chloropropanoylamino)benzoate.
What is the SMILES notation for ethyl 4-(2-chloropropanoylamino)benzoate?
The canonical SMILES for ethyl 4-(2-chloropropanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Cl)cc1.
What is the InChIKey of ethyl 4-(2-chloropropanoylamino)benzoate?
The InChIKey is MDHXPVGOYFJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-(2-chloropropanoylamino)benzoate?
ethyl 4-(2-chloropropanoylamino)benzoate has a molecular weight of 255.70 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropropanoylamino)benzoate is sourced from PubChem (CID 42599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).