[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C26H19F2NO6 — CID 29170588

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4cc(F)ccc4F)cc3)ccc12
InChIInChI=1S/C26H19F2NO6/c1-15-10-25(31)35-23-12-19(7-8-20(15)23)33-13-16-2-4-17(5-3-16)26(32)34-14-24(30)29-22-11-18(27)6-9-21(22)28/h2-12H,13-14H2,1H3,(H,29,30)
InChIKeyYJQFFRUBHPYBIS-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.75
Rot. Bonds7

About [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 29170588) has the molecular formula C26H19F2NO6 and a molecular weight of 479.44 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID29170588
Molecular FormulaC26H19F2NO6
Molecular Weight479.44 g/mol
Exact Mass479.12
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4cc(F)ccc4F)cc3)ccc12
InChIInChI=1S/C26H19F2NO6/c1-15-10-25(31)35-23-12-19(7-8-20(15)23)33-13-16-2-4-17(5-3-16)26(32)34-14-24(30)29-22-11-18(27)6-9-21(22)28/h2-12H,13-14H2,1H3,(H,29,30)
InChIKeyYJQFFRUBHPYBIS-UHFFFAOYSA-N
XLogP4.75
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2377046
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170589
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2103075
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
N'-[2-(2-fluorophenoxy)acetyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 2568378
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537940
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 29170588) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4cc(F)ccc4F)cc3)ccc12.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is YJQFFRUBHPYBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO6/c1-15-10-25(31)35-23-12-19(7-8-20(15)23)33-13-16-2-4-17(5-3-16)26(32)34-14-24(30)29-22-11-18(27)6-9-21(22)28/h2-12H,13-14H2,1H3,(H,29,30).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 479.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 29170588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).