[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C25H20N2O6 — CID 2394479

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C25H20N2O6/c28-23(19-6-5-18-13-17-3-1-2-4-21(17)22(18)14-19)15-33-24(29)11-12-26-25(30)16-7-9-20(10-8-16)27(31)32/h1-10,14H,11-13,15H2,(H,26,30)
InChIKeyOYZPZPORSWOYJR-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.71
Rot. Bonds8

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 2394479) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID2394479
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C25H20N2O6/c28-23(19-6-5-18-13-17-3-1-2-4-21(17)22(18)14-19)15-33-24(29)11-12-26-25(30)16-7-9-20(10-8-16)27(31)32/h1-10,14H,11-13,15H2,(H,26,30)
InChIKeyOYZPZPORSWOYJR-UHFFFAOYSA-N
XLogP3.71
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489133
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4858518
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 2394479) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is OYZPZPORSWOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-23(19-6-5-18-13-17-3-1-2-4-21(17)22(18)14-19)15-33-24(29)11-12-26-25(30)16-7-9-20(10-8-16)27(31)32/h1-10,14H,11-13,15H2,(H,26,30).
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 444.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 2394479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).