(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one

C17H11F3N2O5 — CID 40513196

IUPAC(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](/C(=C\Nc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H11F3N2O5/c18-17(19,20)27-11-7-5-10(6-8-11)21-9-14(22(24)25)15-12-3-1-2-4-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1
InChIKeyMSWDPLRHHGDRQW-AAWPKVBNSA-N
MW380.28 g/mol
LogP4.03
Rot. Bonds5

About (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one

(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one (PubChem CID 40513196) has the molecular formula C17H11F3N2O5 and a molecular weight of 380.28 g/mol. Its IUPAC name is (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
PubChem CID40513196
Molecular FormulaC17H11F3N2O5
Molecular Weight380.28 g/mol
Exact Mass380.06
IUPAC Name(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](/C(=C\Nc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H11F3N2O5/c18-17(19,20)27-11-7-5-10(6-8-11)21-9-14(22(24)25)15-12-3-1-2-4-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1
InChIKeyMSWDPLRHHGDRQW-AAWPKVBNSA-N
XLogP4.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 51574692
(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40520903
3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6054635
(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 1478401
3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6065054
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 5107933
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401
phenyl 3-oxo-1H-2-benzofuran-1-carboxylate
CID 174731238
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one (CID 40513196) is (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one is O=C1O[C@@H](/C(=C\Nc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one?
The InChIKey is MSWDPLRHHGDRQW-AAWPKVBNSA-N. The full InChI is InChI=1S/C17H11F3N2O5/c18-17(19,20)27-11-7-5-10(6-8-11)21-9-14(22(24)25)15-12-3-1-2-4-13(12)16(23)26-15/h1-9,15,21H/b14-9+/t15-/m1/s1.
What are the key properties of (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one?
(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one has a molecular weight of 380.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 40513196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).