(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C24H21NO6 — CID 55375258

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCc1ccc2c(COC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C24H21NO6/c1-3-15-5-7-17-16(12-22(27)31-20(17)11-15)13-30-21(26)8-9-25-23(28)18-6-4-14(2)10-19(18)24(25)29/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyAKEOSOOTPYMIOS-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.39
Rot. Bonds6

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

(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55375258) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55375258
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCCc1ccc2c(COC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C24H21NO6/c1-3-15-5-7-17-16(12-22(27)31-20(17)11-15)13-30-21(26)8-9-25-23(28)18-6-4-14(2)10-19(18)24(25)29/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyAKEOSOOTPYMIOS-UHFFFAOYSA-N
XLogP3.39
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-methyl-2-oxochromen-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350847
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 8911848
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 55375258) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is CCc1ccc2c(COC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AKEOSOOTPYMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-3-15-5-7-17-16(12-22(27)31-20(17)11-15)13-30-21(26)8-9-25-23(28)18-6-4-14(2)10-19(18)24(25)29/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 419.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55375258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).