[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate

C22H19NO9 — CID 139246576

IUPAC[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1ccco1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1ccco1
InChIInChI=1S/C22H19NO9/c1-13(24)31-21(17-5-3-11-29-17)19(22(32-14(2)25)18-6-4-12-30-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+
InChIKeyGNWZOMGMCCMFEK-XDNSSPFJSA-N
MW441.39 g/mol
LogP4.19
Rot. Bonds9

About [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate

[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate (PubChem CID 139246576) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
PubChem CID139246576
Molecular FormulaC22H19NO9
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1ccco1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1ccco1
InChIInChI=1S/C22H19NO9/c1-13(24)31-21(17-5-3-11-29-17)19(22(32-14(2)25)18-6-4-12-30-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+
InChIKeyGNWZOMGMCCMFEK-XDNSSPFJSA-N
XLogP4.19
TPSA139.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate
CID 139246577
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 71473178
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
CID 5051128
ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate
CID 7392679
[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
CID 46210820
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
CID 23659682
N-[1-(4-nitrophenyl)ethylideneamino]furan-2-carboxamide
CID 760185

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate?
The IUPAC name of [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate (CID 139246576) is [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate.
What is the SMILES notation for [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate?
The canonical SMILES for [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate is CC(=O)O[C@H](c1ccco1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1ccco1.
What is the InChIKey of [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate?
The InChIKey is GNWZOMGMCCMFEK-XDNSSPFJSA-N. The full InChI is InChI=1S/C22H19NO9/c1-13(24)31-21(17-5-3-11-29-17)19(22(32-14(2)25)18-6-4-12-30-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+.
What are the key properties of [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate?
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate has a molecular weight of 441.39 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate is sourced from PubChem (CID 139246576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).