[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C19H17ClF2N2O4 — CID 2417027

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H17ClF2N2O4/c20-15-10-17(22)16(21)9-14(15)19(26)28-11-18(25)23-12-1-3-13(4-2-12)24-5-7-27-8-6-24/h1-4,9-10H,5-8,11H2,(H,23,25)
InChIKeyBVDBCLCLUCDASY-UHFFFAOYSA-N
MW410.80 g/mol
LogP3.25
Rot. Bonds5

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2417027) has the molecular formula C19H17ClF2N2O4 and a molecular weight of 410.80 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2417027
Molecular FormulaC19H17ClF2N2O4
Molecular Weight410.80 g/mol
Exact Mass410.08
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H17ClF2N2O4/c20-15-10-17(22)16(21)9-14(15)19(26)28-11-18(25)23-12-1-3-13(4-2-12)24-5-7-27-8-6-24/h1-4,9-10H,5-8,11H2,(H,23,25)
InChIKeyBVDBCLCLUCDASY-UHFFFAOYSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7835235
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781225
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7404874
2-(2,5-dichlorophenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 2588764
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 4841701
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7752429
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730099
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631686

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2417027) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is BVDBCLCLUCDASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4/c20-15-10-17(22)16(21)9-14(15)19(26)28-11-18(25)23-12-1-3-13(4-2-12)24-5-7-27-8-6-24/h1-4,9-10H,5-8,11H2,(H,23,25).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 410.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2417027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).