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

C25H22N2O8 — CID 46816717

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C(C)N3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O8/c1-4-33-25(32)26-16-6-8-17-15(10-21(28)35-20(17)11-16)12-34-24(31)14(3)27-22(29)18-7-5-13(2)9-19(18)23(27)30/h5-11,14H,4,12H2,1-3H3,(H,26,32)
InChIKeyQIUVVCIGAXVEKO-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.40
Rot. Bonds6

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

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816717) has the molecular formula C25H22N2O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816717
Molecular FormulaC25H22N2O8
Molecular Weight478.46 g/mol
Exact Mass478.14
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C(C)N3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O8/c1-4-33-25(32)26-16-6-8-17-15(10-21(28)35-20(17)11-16)12-34-24(31)14(3)27-22(29)18-7-5-13(2)9-19(18)23(27)30/h5-11,14H,4,12H2,1-3H3,(H,26,32)
InChIKeyQIUVVCIGAXVEKO-UHFFFAOYSA-N
XLogP3.40
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
[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-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226251
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816717) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)Nc1ccc2c(COC(=O)C(C)N3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is QIUVVCIGAXVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8/c1-4-33-25(32)26-16-6-8-17-15(10-21(28)35-20(17)11-16)12-34-24(31)14(3)27-22(29)18-7-5-13(2)9-19(18)23(27)30/h5-11,14H,4,12H2,1-3H3,(H,26,32).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 478.46 g/mol, XLogP of 3.40, 6 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 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).