(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran

C17H17NO4 — CID 673286

IUPAC(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran
SMILESCC(C)O[C@]1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21
InChIInChI=1S/C17H17NO4/c1-12(2)22-17(11-21-16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)18(19)20/h3-10,12H,11H2,1-2H3/t17-/m0/s1
InChIKeyXBWXSCOCQPYNSE-KRWDZBQOSA-N
MW299.33 g/mol
LogP3.66
Rot. Bonds4

About (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran

(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran (PubChem CID 673286) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran.

Molecular Properties

Compound Name(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran
PubChem CID673286
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran
SMILESCC(C)O[C@]1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21
InChIInChI=1S/C17H17NO4/c1-12(2)22-17(11-21-16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)18(19)20/h3-10,12H,11H2,1-2H3/t17-/m0/s1
InChIKeyXBWXSCOCQPYNSE-KRWDZBQOSA-N
XLogP3.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.66
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

[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
CID 3918677
(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran
CID 138978211
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
CID 139228680
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
N-methyl-4-nitro-N-phenylaniline
CID 11287619
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508
3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
CID 23257318
CID 175667851
CID 175667851

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran?
The IUPAC name of (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran (CID 673286) is (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran.
What is the SMILES notation for (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran?
The canonical SMILES for (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran is CC(C)O[C@]1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21.
What is the InChIKey of (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran?
The InChIKey is XBWXSCOCQPYNSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(2)22-17(11-21-16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)18(19)20/h3-10,12H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran?
(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran has a molecular weight of 299.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran is sourced from PubChem (CID 673286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).