methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate

C23H23NO5 — CID 10715582

IUPACmethyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C23H23NO5/c1-29-21(26)11-5-3-2-4-10-20(25)24-15-12-13-18-19(14-15)16-8-6-7-9-17(16)22(27)23(18)28/h6-9,12-14H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyGMLYZTKKVRASPB-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.18
Rot. Bonds8

About methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate

methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate (PubChem CID 10715582) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate
PubChem CID10715582
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C23H23NO5/c1-29-21(26)11-5-3-2-4-10-20(25)24-15-12-13-18-19(14-15)16-8-6-7-9-17(16)22(27)23(18)28/h6-9,12-14H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyGMLYZTKKVRASPB-UHFFFAOYSA-N
XLogP4.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.18
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate (CID 10715582) is methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate?
The InChIKey is GMLYZTKKVRASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-29-21(26)11-5-3-2-4-10-20(25)24-15-12-13-18-19(14-15)16-8-6-7-9-17(16)22(27)23(18)28/h6-9,12-14H,2-5,10-11H2,1H3,(H,24,25).
What are the key properties of methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate?
methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate has a molecular weight of 393.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate is sourced from PubChem (CID 10715582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).