(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one

C18H14F2N2O4 — CID 55497148

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-16-4-2-1-3-13(16)6-8-17(23)21-10-9-12-5-7-14(22(24)25)11-15(12)21/h1-8,11,18H,9-10H2/b8-6+
InChIKeyVHIYHSKWBUNXGV-SOFGYWHQSA-N
MW360.32 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 55497148) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID55497148
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-16-4-2-1-3-13(16)6-8-17(23)21-10-9-12-5-7-14(22(24)25)11-15(12)21/h1-8,11,18H,9-10H2/b8-6+
InChIKeyVHIYHSKWBUNXGV-SOFGYWHQSA-N
XLogP3.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37163716
(E)-3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37161129
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 46428291
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 55497148) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1OC(F)F)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is VHIYHSKWBUNXGV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c19-18(20)26-16-4-2-1-3-13(16)6-8-17(23)21-10-9-12-5-7-14(22(24)25)11-15(12)21/h1-8,11,18H,9-10H2/b8-6+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 360.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55497148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).