[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C24H28F2N2O7 — CID 4855407

IUPAC[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C24H28F2N2O7/c1-3-32-20-14-18(28-9-11-31-12-10-28)21(33-4-2)13-17(20)27-22(29)15-34-23(30)16-7-5-6-8-19(16)35-24(25)26/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,27,29)
InChIKeyUFVRTCCHRHTDFG-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.72
Rot. Bonds11

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 4855407) has the molecular formula C24H28F2N2O7 and a molecular weight of 494.49 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID4855407
Molecular FormulaC24H28F2N2O7
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C24H28F2N2O7/c1-3-32-20-14-18(28-9-11-31-12-10-28)21(33-4-2)13-17(20)27-22(29)15-34-23(30)16-7-5-6-8-19(16)35-24(25)26/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,27,29)
InChIKeyUFVRTCCHRHTDFG-UHFFFAOYSA-N
XLogP3.72
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 4855407) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F.
What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is UFVRTCCHRHTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O7/c1-3-32-20-14-18(28-9-11-31-12-10-28)21(33-4-2)13-17(20)27-22(29)15-34-23(30)16-7-5-6-8-19(16)35-24(25)26/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,27,29).
What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 494.49 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 4855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).