(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C19H19NO5 — CID 9030348

IUPAC(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCOc1ccc(OCC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19NO5/c1-3-24-16-10-12-19(25-4-2)17(13-16)18(21)11-7-14-5-8-15(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3/b11-7+
InChIKeyAIQAKJNZXLDHPY-YRNVUSSQSA-N
MW341.36 g/mol
LogP4.29
Rot. Bonds8

About (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 9030348) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID9030348
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCOc1ccc(OCC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19NO5/c1-3-24-16-10-12-19(25-4-2)17(13-16)18(21)11-7-14-5-8-15(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3/b11-7+
InChIKeyAIQAKJNZXLDHPY-YRNVUSSQSA-N
XLogP4.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 75618226
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 87841560
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
(E)-1-[2,4-bis(difluoromethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 8862372
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 9030348) is (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is AIQAKJNZXLDHPY-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-24-16-10-12-19(25-4-2)17(13-16)18(21)11-7-14-5-8-15(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3/b11-7+.
What are the key properties of (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 341.36 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9030348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).