[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C22H20N2O6 — CID 7752429

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O6/c25-20(23-16-5-7-17(8-6-16)24-9-11-28-12-10-24)14-29-21(26)18-13-15-3-1-2-4-19(15)30-22(18)27/h1-8,13H,9-12,14H2,(H,23,25)
InChIKeySBWCJWXOCSZARM-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.43
Rot. Bonds5

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7752429) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7752429
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O6/c25-20(23-16-5-7-17(8-6-16)24-9-11-28-12-10-24)14-29-21(26)18-13-15-3-1-2-4-19(15)30-22(18)27/h1-8,13H,9-12,14H2,(H,23,25)
InChIKeySBWCJWXOCSZARM-UHFFFAOYSA-N
XLogP2.43
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2366109
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2358673
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781225
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 17419831
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 7785472
N-(5-morpholin-4-yl-2-pyridinyl)-2-oxochromene-3-carboxamide
CID 47020558
[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-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7752429) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is SBWCJWXOCSZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-20(23-16-5-7-17(8-6-16)24-9-11-28-12-10-24)14-29-21(26)18-13-15-3-1-2-4-19(15)30-22(18)27/h1-8,13H,9-12,14H2,(H,23,25).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7752429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).