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

C17H15NO5 — CID 27112651

IUPAC(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H15NO5/c1-2-23-17-10-12(7-9-16(17)20)6-8-15(19)13-4-3-5-14(11-13)18(21)22/h3-11,20H,2H2,1H3/b8-6+
InChIKeySNZOXVPZKMPYKL-SOFGYWHQSA-N
MW313.31 g/mol
LogP3.60
Rot. Bonds6

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

(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 27112651) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID27112651
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H15NO5/c1-2-23-17-10-12(7-9-16(17)20)6-8-15(19)13-4-3-5-14(11-13)18(21)22/h3-11,20H,2H2,1H3/b8-6+
InChIKeySNZOXVPZKMPYKL-SOFGYWHQSA-N
XLogP3.60
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946606
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 27112651) is (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is SNZOXVPZKMPYKL-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-23-17-10-12(7-9-16(17)20)6-8-15(19)13-4-3-5-14(11-13)18(21)22/h3-11,20H,2H2,1H3/b8-6+.
What are the key properties of (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 313.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 27112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).