(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one

C19H19NO3 — CID 138971441

IUPAC(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO3/c1-2-3-9-19(21)18(14-15-7-5-4-6-8-15)16-10-12-17(13-11-16)20(22)23/h4-8,10-14H,2-3,9H2,1H3/b18-14+
InChIKeyYUMDYQAFWNIULK-NBVRZTHBSA-N
MW309.37 g/mol
LogP4.89
Rot. Bonds7

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

(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one (PubChem CID 138971441) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
PubChem CID138971441
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO3/c1-2-3-9-19(21)18(14-15-7-5-4-6-8-15)16-10-12-17(13-11-16)20(22)23/h4-8,10-14H,2-3,9H2,1H3/b18-14+
InChIKeyYUMDYQAFWNIULK-NBVRZTHBSA-N
XLogP4.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.89
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride
CID 6536684
(2Z)-2-benzylidenehexanoate
CID 21157937
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
(2E)-2-benzylidenehexanoic acid
CID 5354388
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one?
The IUPAC name of (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one (CID 138971441) is (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one.
What is the SMILES notation for (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one?
The canonical SMILES for (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one is CCCCC(=O)/C(=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one?
The InChIKey is YUMDYQAFWNIULK-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-3-9-19(21)18(14-15-7-5-4-6-8-15)16-10-12-17(13-11-16)20(22)23/h4-8,10-14H,2-3,9H2,1H3/b18-14+.
What are the key properties of (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one?
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one has a molecular weight of 309.37 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one is sourced from PubChem (CID 138971441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).