[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C24H17NO5 — CID 4622092

IUPAC[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCc1ccccc1
InChIInChI=1S/C24H17NO5/c26-20(25-13-15-7-2-1-3-8-15)14-30-24(29)19-12-6-11-18-21(19)23(28)17-10-5-4-9-16(17)22(18)27/h1-12H,13-14H2,(H,25,26)
InChIKeyMPMKAKZOCYQQGQ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.94
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 4622092) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID4622092
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCc1ccccc1
InChIInChI=1S/C24H17NO5/c26-20(25-13-15-7-2-1-3-8-15)14-30-24(29)19-12-6-11-18-21(19)23(28)17-10-5-4-9-16(17)22(18)27/h1-12H,13-14H2,(H,25,26)
InChIKeyMPMKAKZOCYQQGQ-UHFFFAOYSA-N
XLogP2.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-(furan-2-ylmethylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969840
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
benzyl 9-oxofluorene-4-carboxylate
CID 21241008
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969611
[2-(4-carbamoylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4148132
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 4622092) is [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is MPMKAKZOCYQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c26-20(25-13-15-7-2-1-3-8-15)14-30-24(29)19-12-6-11-18-21(19)23(28)17-10-5-4-9-16(17)22(18)27/h1-12H,13-14H2,(H,25,26).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 4622092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).