(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C20H15F6NO6 — CID 102084485

IUPAC(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCOc1cccc([C@H](C[N+](=O)[O-])[C@]2(c3ccccc3)OC(C(F)(F)F)(C(F)(F)F)OC2=O)c1
InChIInChI=1S/C20H15F6NO6/c1-31-14-9-5-6-12(10-14)15(11-27(29)30)17(13-7-3-2-4-8-13)16(28)32-18(33-17,19(21,22)23)20(24,25)26/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
InChIKeyGGFFJBHIXPQNIN-RDJZCZTQSA-N
MW479.33 g/mol
LogP4.35
Rot. Bonds6

About (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 102084485) has the molecular formula C20H15F6NO6 and a molecular weight of 479.33 g/mol. Its IUPAC name is (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID102084485
Molecular FormulaC20H15F6NO6
Molecular Weight479.33 g/mol
Exact Mass479.08
IUPAC Name(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCOc1cccc([C@H](C[N+](=O)[O-])[C@]2(c3ccccc3)OC(C(F)(F)F)(C(F)(F)F)OC2=O)c1
InChIInChI=1S/C20H15F6NO6/c1-31-14-9-5-6-12(10-14)15(11-27(29)30)17(13-7-3-2-4-8-13)16(28)32-18(33-17,19(21,22)23)20(24,25)26/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
InChIKeyGGFFJBHIXPQNIN-RDJZCZTQSA-N
XLogP4.35
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
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

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CID 102435891
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
5-[(1S)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-diphenyl-1,3-oxazolidine-2,4-dione
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2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
CID 154714575
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
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3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
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CID 94714144

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 102084485) is (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is COc1cccc([C@H](C[N+](=O)[O-])[C@]2(c3ccccc3)OC(C(F)(F)F)(C(F)(F)F)OC2=O)c1.
What is the InChIKey of (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is GGFFJBHIXPQNIN-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H15F6NO6/c1-31-14-9-5-6-12(10-14)15(11-27(29)30)17(13-7-3-2-4-8-13)16(28)32-18(33-17,19(21,22)23)20(24,25)26/h2-10,15H,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 479.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 102084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).