[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C25H20F2N2O7 — CID 46695701

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc(=O)oc2c1
InChIInChI=1S/C25H20F2N2O7/c1-2-33-25(32)29-15-6-7-16-14(10-23(31)36-19(16)11-15)13-34-22(30)9-8-21-28-12-20(35-21)24-17(26)4-3-5-18(24)27/h3-7,10-12H,2,8-9,13H2,1H3,(H,29,32)
InChIKeyYOYJXPMRQNYDON-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.97
Rot. Bonds8

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 46695701) has the molecular formula C25H20F2N2O7 and a molecular weight of 498.44 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID46695701
Molecular FormulaC25H20F2N2O7
Molecular Weight498.44 g/mol
Exact Mass498.12
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc(=O)oc2c1
InChIInChI=1S/C25H20F2N2O7/c1-2-33-25(32)29-15-6-7-16-14(10-23(31)36-19(16)11-15)13-34-22(30)9-8-21-28-12-20(35-21)24-17(26)4-3-5-18(24)27/h3-7,10-12H,2,8-9,13H2,1H3,(H,29,32)
InChIKeyYOYJXPMRQNYDON-UHFFFAOYSA-N
XLogP4.97
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135920859
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2394646
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 46695701) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is CCOC(=O)Nc1ccc2c(COC(=O)CCc3ncc(-c4c(F)cccc4F)o3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is YOYJXPMRQNYDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O7/c1-2-33-25(32)29-15-6-7-16-14(10-23(31)36-19(16)11-15)13-34-22(30)9-8-21-28-12-20(35-21)24-17(26)4-3-5-18(24)27/h3-7,10-12H,2,8-9,13H2,1H3,(H,29,32).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 498.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 46695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).