methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate

C18H19NO7 — CID 88801669

IUPACmethyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc2cc(C=O)c(=O)oc2c1
InChIInChI=1S/C18H19NO7/c1-24-16(21)5-7-19(8-6-17(22)25-2)14-4-3-12-9-13(11-20)18(23)26-15(12)10-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUBKDIRHSCUUMTR-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.54
Rot. Bonds8

About methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 88801669) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID88801669
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc2cc(C=O)c(=O)oc2c1
InChIInChI=1S/C18H19NO7/c1-24-16(21)5-7-19(8-6-17(22)25-2)14-4-3-12-9-13(11-20)18(23)26-15(12)10-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUBKDIRHSCUUMTR-UHFFFAOYSA-N
XLogP1.54
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate (CID 88801669) is methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)c1ccc2cc(C=O)c(=O)oc2c1.
What is the InChIKey of methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is UBKDIRHSCUUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-24-16(21)5-7-19(8-6-17(22)25-2)14-4-3-12-9-13(11-20)18(23)26-15(12)10-14/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 361.35 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 88801669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).