[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate

C19H17NO5 — CID 3261585

IUPAC[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C(C)N)ccc3c2=O)cc1
InChIInChI=1S/C19H17NO5/c1-11(20)19(22)25-14-7-8-15-17(9-14)24-10-16(18(15)21)12-3-5-13(23-2)6-4-12/h3-11H,20H2,1-2H3
InChIKeyKBAIVDMJISYYJU-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.72
Rot. Bonds4

About [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate (PubChem CID 3261585) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate
PubChem CID3261585
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C(C)N)ccc3c2=O)cc1
InChIInChI=1S/C19H17NO5/c1-11(20)19(22)25-14-7-8-15-17(9-14)24-10-16(18(15)21)12-3-5-13(23-2)6-4-12/h3-11H,20H2,1-2H3
InChIKeyKBAIVDMJISYYJU-UHFFFAOYSA-N
XLogP2.72
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate (CID 3261585) is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate is COc1ccc(-c2coc3cc(OC(=O)C(C)N)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate?
The InChIKey is KBAIVDMJISYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11(20)19(22)25-14-7-8-15-17(9-14)24-10-16(18(15)21)12-3-5-13(23-2)6-4-12/h3-11H,20H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate?
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate has a molecular weight of 339.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2-aminopropanoate is sourced from PubChem (CID 3261585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).