ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate

C15H19NO5 — CID 163787542

IUPACethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)CCc1cc(N)cc(OC)c1
InChIInChI=1S/C15H19NO5/c1-3-21-15(19)14(18)9-12(17)5-4-10-6-11(16)8-13(7-10)20-2/h6-8H,3-5,9,16H2,1-2H3
InChIKeyMTVRSKJGNMQZFK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.30
Rot. Bonds8

About ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate

ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate (PubChem CID 163787542) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate.

Molecular Properties

Compound Nameethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
PubChem CID163787542
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)CCc1cc(N)cc(OC)c1
InChIInChI=1S/C15H19NO5/c1-3-21-15(19)14(18)9-12(17)5-4-10-6-11(16)8-13(7-10)20-2/h6-8H,3-5,9,16H2,1-2H3
InChIKeyMTVRSKJGNMQZFK-UHFFFAOYSA-N
XLogP1.30
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate?
The IUPAC name of ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate (CID 163787542) is ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate.
What is the SMILES notation for ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate?
The canonical SMILES for ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate is CCOC(=O)C(=O)CC(=O)CCc1cc(N)cc(OC)c1.
What is the InChIKey of ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate?
The InChIKey is MTVRSKJGNMQZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-15(19)14(18)9-12(17)5-4-10-6-11(16)8-13(7-10)20-2/h6-8H,3-5,9,16H2,1-2H3.
What are the key properties of ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate?
ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate has a molecular weight of 293.32 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate is sourced from PubChem (CID 163787542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).