(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one

C17H15NO4 — CID 21353731

IUPAC(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c1-2-6-17(19)15-11-14(9-10-16(15)18(20)21)22-12-13-7-4-3-5-8-13/h2-11H,12H2,1H3/b6-2+
InChIKeyMDPOMPDTKOGQKR-QHHAFSJGSA-N
MW297.31 g/mol
LogP3.93
Rot. Bonds6

About (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one

(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one (PubChem CID 21353731) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
PubChem CID21353731
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c1-2-6-17(19)15-11-14(9-10-16(15)18(20)21)22-12-13-7-4-3-5-8-13/h2-11H,12H2,1H3/b6-2+
InChIKeyMDPOMPDTKOGQKR-QHHAFSJGSA-N
XLogP3.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.93
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

2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide
CID 129403222
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one (CID 21353731) is (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one is C/C=C/C(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one?
The InChIKey is MDPOMPDTKOGQKR-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-6-17(19)15-11-14(9-10-16(15)18(20)21)22-12-13-7-4-3-5-8-13/h2-11H,12H2,1H3/b6-2+.
What are the key properties of (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one?
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one has a molecular weight of 297.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 21353731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).