(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran

C18H17NO4 — CID 102193376

IUPAC(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
SMILESO=[N+]([O-])c1ccc([C@H]2OCC[C@@H]2[C@@H]2OCc3ccccc32)cc1
InChIInChI=1S/C18H17NO4/c20-19(21)14-7-5-12(6-8-14)17-16(9-10-22-17)18-15-4-2-1-3-13(15)11-23-18/h1-8,16-18H,9-11H2/t16-,17+,18+/m0/s1
InChIKeyFWWWUFDSOFUDDC-RCCFBDPRSA-N
MW311.34 g/mol
LogP3.94
Rot. Bonds3

About (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran

(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran (PubChem CID 102193376) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
PubChem CID102193376
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
SMILESO=[N+]([O-])c1ccc([C@H]2OCC[C@@H]2[C@@H]2OCc3ccccc32)cc1
InChIInChI=1S/C18H17NO4/c20-19(21)14-7-5-12(6-8-14)17-16(9-10-22-17)18-15-4-2-1-3-13(15)11-23-18/h1-8,16-18H,9-11H2/t16-,17+,18+/m0/s1
InChIKeyFWWWUFDSOFUDDC-RCCFBDPRSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1R)-1-[(2R,3S)-2-(2-bromophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
CID 102193389
(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
CID 122204547
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide
CID 617357
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
3-[(3aS,9bS)-8-nitro-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 135070047
(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
CID 71724192

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran?
The IUPAC name of (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran (CID 102193376) is (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran is O=[N+]([O-])c1ccc([C@H]2OCC[C@@H]2[C@@H]2OCc3ccccc32)cc1.
What is the InChIKey of (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran?
The InChIKey is FWWWUFDSOFUDDC-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H17NO4/c20-19(21)14-7-5-12(6-8-14)17-16(9-10-22-17)18-15-4-2-1-3-13(15)11-23-18/h1-8,16-18H,9-11H2/t16-,17+,18+/m0/s1.
What are the key properties of (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran?
(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran has a molecular weight of 311.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 102193376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).