methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate

C19H15NO5 — CID 10854418

IUPACmethyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H15NO5/c1-25-17(22)9-8-16(21)20-11-6-7-14-15(10-11)12-4-2-3-5-13(12)18(23)19(14)24/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyNKSFSHDRSDYECZ-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate

methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate (PubChem CID 10854418) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate
PubChem CID10854418
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H15NO5/c1-25-17(22)9-8-16(21)20-11-6-7-14-15(10-11)12-4-2-3-5-13(12)18(23)19(14)24/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyNKSFSHDRSDYECZ-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-3-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate (CID 10854418) is methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate?
The InChIKey is NKSFSHDRSDYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-25-17(22)9-8-16(21)20-11-6-7-14-15(10-11)12-4-2-3-5-13(12)18(23)19(14)24/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate?
methyl 4-[(9,10-dioxophenanthren-3-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-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 10854418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).