ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate

C28H20N2O8 — CID 102488804

IUPACethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate
SMILESCCOC(=O)C1=CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N2O8/c1-2-38-27(33)22-15-28(25(31)20-8-3-4-9-21(20)26(28)32)24(16-10-12-18(13-11-16)29(34)35)23(22)17-6-5-7-19(14-17)30(36)37/h3-15,23-24H,2H2,1H3/t23-,24+/m0/s1
InChIKeyDAMQLYUVJWLFSE-BJKOFHAPSA-N
MW512.47 g/mol
LogP4.94
Rot. Bonds6

About ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate

ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate (PubChem CID 102488804) has the molecular formula C28H20N2O8 and a molecular weight of 512.47 g/mol. Its IUPAC name is ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate
PubChem CID102488804
Molecular FormulaC28H20N2O8
Molecular Weight512.47 g/mol
Exact Mass512.12
IUPAC Nameethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate
SMILESCCOC(=O)C1=CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N2O8/c1-2-38-27(33)22-15-28(25(31)20-8-3-4-9-21(20)26(28)32)24(16-10-12-18(13-11-16)29(34)35)23(22)17-6-5-7-19(14-17)30(36)37/h3-15,23-24H,2H2,1H3/t23-,24+/m0/s1
InChIKeyDAMQLYUVJWLFSE-BJKOFHAPSA-N
XLogP4.94
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177399961
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
diethyl 2-methyl-4-(3-nitrophenyl)-6-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841802
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
ethyl 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 86746713

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate?
The IUPAC name of ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate (CID 102488804) is ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate?
The canonical SMILES for ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate is CCOC(=O)C1=CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate?
The InChIKey is DAMQLYUVJWLFSE-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H20N2O8/c1-2-38-27(33)22-15-28(25(31)20-8-3-4-9-21(20)26(28)32)24(16-10-12-18(13-11-16)29(34)35)23(22)17-6-5-7-19(14-17)30(36)37/h3-15,23-24H,2H2,1H3/t23-,24+/m0/s1.
What are the key properties of ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate?
ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate has a molecular weight of 512.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate is sourced from PubChem (CID 102488804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).