methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate

C23H22N2O6 — CID 46515110

IUPACmethyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C23H22N2O6/c1-29-23(28)16-5-8-19(25-10-2-3-11-25)18(12-16)24-21(26)14-30-17-7-4-15-6-9-22(27)31-20(15)13-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)
InChIKeyUJDAAOPJPIDQGI-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.20
Rot. Bonds6

About methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 46515110) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID46515110
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C23H22N2O6/c1-29-23(28)16-5-8-19(25-10-2-3-11-25)18(12-16)24-21(26)14-30-17-7-4-15-6-9-22(27)31-20(15)13-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)
InChIKeyUJDAAOPJPIDQGI-UHFFFAOYSA-N
XLogP3.20
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7092448
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269421
3-[(2-naphthalen-2-yloxyacetyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17432375
methyl 2-methyl-6-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 17419486
methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 3163535
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 4975408
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
N-(2,3-dichlorophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705129
N-(4-fluoro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 32607911
N-(5-chloro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705141
N-(2-iodophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2667413
N-(4-bromo-2-methylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2610857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 46515110) is methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is UJDAAOPJPIDQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-29-23(28)16-5-8-19(25-10-2-3-11-25)18(12-16)24-21(26)14-30-17-7-4-15-6-9-22(27)31-20(15)13-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26).
What are the key properties of methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 422.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 46515110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).