[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C26H19FN2O7 — CID 16958678

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C26H19FN2O7/c1-13(15-7-9-16(27)10-8-15)28-25(32)14(2)36-26(33)20-12-11-19-21(22(20)29(34)35)24(31)18-6-4-3-5-17(18)23(19)30/h3-14H,1-2H3,(H,28,32)
InChIKeyFLBIKMSHWFSADZ-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.93
Rot. Bonds6

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16958678) has the molecular formula C26H19FN2O7 and a molecular weight of 490.44 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16958678
Molecular FormulaC26H19FN2O7
Molecular Weight490.44 g/mol
Exact Mass490.12
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C26H19FN2O7/c1-13(15-7-9-16(27)10-8-15)28-25(32)14(2)36-26(33)20-12-11-19-21(22(20)29(34)35)24(31)18-6-4-3-5-17(18)23(19)30/h3-14H,1-2H3,(H,28,32)
InChIKeyFLBIKMSHWFSADZ-UHFFFAOYSA-N
XLogP3.93
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 16958678) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is FLBIKMSHWFSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O7/c1-13(15-7-9-16(27)10-8-15)28-25(32)14(2)36-26(33)20-12-11-19-21(22(20)29(34)35)24(31)18-6-4-3-5-17(18)23(19)30/h3-14H,1-2H3,(H,28,32).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16958678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).