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

C17H14N2O5 — CID 7946272

IUPAC(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-2-13-5-3-12(11-16(13)19(23)24)4-10-17(20)14-6-8-15(9-7-14)18(21)22/h3-11H,2H2,1H3/b10-4+
InChIKeyZXRSKYZXNIKURH-ONNFQVAWSA-N
MW326.31 g/mol
LogP3.96
Rot. Bonds6

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

(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 7946272) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID7946272
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-2-13-5-3-12(11-16(13)19(23)24)4-10-17(20)14-6-8-15(9-7-14)18(21)22/h3-11H,2H2,1H3/b10-4+
InChIKeyZXRSKYZXNIKURH-ONNFQVAWSA-N
XLogP3.96
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.96
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

(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
CID 7947961
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 7946272) is (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZXRSKYZXNIKURH-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-2-13-5-3-12(11-16(13)19(23)24)4-10-17(20)14-6-8-15(9-7-14)18(21)22/h3-11H,2H2,1H3/b10-4+.
What are the key properties of (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 326.31 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7946272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).