[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate

C19H18Cl2N2O5 — CID 46659765

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O5/c1-3-27-19(26)22-14-6-4-5-12(9-14)18(25)28-11(2)17(24)23-16-10-13(20)7-8-15(16)21/h4-11H,3H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyMMZIJWMDNSDVFP-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.75
Rot. Bonds6

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (PubChem CID 46659765) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
PubChem CID46659765
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O5/c1-3-27-19(26)22-14-6-4-5-12(9-14)18(25)28-11(2)17(24)23-16-10-13(20)7-8-15(16)21/h4-11H,3H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyMMZIJWMDNSDVFP-UHFFFAOYSA-N
XLogP4.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666368
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659339
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (CID 46659765) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The InChIKey is MMZIJWMDNSDVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c1-3-27-19(26)22-14-6-4-5-12(9-14)18(25)28-11(2)17(24)23-16-10-13(20)7-8-15(16)21/h4-11H,3H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate has a molecular weight of 425.27 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).