(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one

C18H17NO3 — CID 11426428

IUPAC(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCc1ccccc1
InChIInChI=1S/C18H17NO3/c20-18(8-4-7-15-5-2-1-3-6-15)14-11-16-9-12-17(13-10-16)19(21)22/h1-3,5-6,9-14H,4,7-8H2/b14-11+
InChIKeyIFWVWMCROYSKJM-SDNWHVSQSA-N
MW295.34 g/mol
LogP4.20
Rot. Bonds7

About (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one

(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one (PubChem CID 11426428) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
PubChem CID11426428
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCc1ccccc1
InChIInChI=1S/C18H17NO3/c20-18(8-4-7-15-5-2-1-3-6-15)14-11-16-9-12-17(13-10-16)19(21)22/h1-3,5-6,9-14H,4,7-8H2/b14-11+
InChIKeyIFWVWMCROYSKJM-SDNWHVSQSA-N
XLogP4.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
CID 97355451
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one (CID 11426428) is (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCc1ccccc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one?
The InChIKey is IFWVWMCROYSKJM-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(8-4-7-15-5-2-1-3-6-15)14-11-16-9-12-17(13-10-16)19(21)22/h1-3,5-6,9-14H,4,7-8H2/b14-11+.
What are the key properties of (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one?
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one has a molecular weight of 295.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one is sourced from PubChem (CID 11426428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).