(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

C20H17NO5 — CID 7946606

IUPAC(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C20H17NO5/c1-3-12-26-19-11-9-15(13-20(19)25-4-2)8-10-18(22)16-6-5-7-17(14-16)21(23)24/h1,5-11,13-14H,4,12H2,2H3/b10-8+
InChIKeyHSVHVMHEMQRIHT-CSKARUKUSA-N
MW351.36 g/mol
LogP3.90
Rot. Bonds8

About (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7946606) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7946606
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C20H17NO5/c1-3-12-26-19-11-9-15(13-20(19)25-4-2)8-10-18(22)16-6-5-7-17(14-16)21(23)24/h1,5-11,13-14H,4,12H2,2H3/b10-8+
InChIKeyHSVHVMHEMQRIHT-CSKARUKUSA-N
XLogP3.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 8826795
(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 9034140
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
2-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959665
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 7946606) is (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is HSVHVMHEMQRIHT-CSKARUKUSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-12-26-19-11-9-15(13-20(19)25-4-2)8-10-18(22)16-6-5-7-17(14-16)21(23)24/h1,5-11,13-14H,4,12H2,2H3/b10-8+.
What are the key properties of (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 351.36 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7946606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).