methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate

C19H15NO5 — CID 10404797

IUPACmethyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H15NO5/c1-25-16(22)10-9-15(21)20-14-8-4-7-12-11-5-2-3-6-13(11)18(23)19(24)17(12)14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIIEJKCICXMCYNS-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate

methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate (PubChem CID 10404797) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate
PubChem CID10404797
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H15NO5/c1-25-16(22)10-9-15(21)20-14-8-4-7-12-11-5-2-3-6-13(11)18(23)19(24)17(12)14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIIEJKCICXMCYNS-UHFFFAOYSA-N
XLogP2.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate (CID 10404797) is methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate?
The InChIKey is IIEJKCICXMCYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-25-16(22)10-9-15(21)20-14-8-4-7-12-11-5-2-3-6-13(11)18(23)19(24)17(12)14/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate?
methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate has a molecular weight of 337.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9,10-dioxophenanthren-1-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 10404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).