(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal

C19H17NO4 — CID 134950946

IUPAC(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal
SMILESO=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4/c21-14-13-15(16-9-11-18(12-10-16)20(23)24)7-4-8-19(22)17-5-2-1-3-6-17/h1-6,8-12,14-15H,7,13H2/b8-4+/t15-/m1/s1
InChIKeyVVDGRHLGEIEMMN-SGJXGLNRSA-N
MW323.35 g/mol
LogP4.10
Rot. Bonds8

About (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal

(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal (PubChem CID 134950946) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal.

Molecular Properties

Compound Name(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal
PubChem CID134950946
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal
SMILESO=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4/c21-14-13-15(16-9-11-18(12-10-16)20(23)24)7-4-8-19(22)17-5-2-1-3-6-17/h1-6,8-12,14-15H,7,13H2/b8-4+/t15-/m1/s1
InChIKeyVVDGRHLGEIEMMN-SGJXGLNRSA-N
XLogP4.10
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-Nitrochalcone
CID 5377323
4-Nitrobenzaldehyde
CID 541
p-Nitroacetophenone
CID 7487
Aloe barbadensis extract
CID 5712222
1,2-Bis(3-nitrophenyl)-1,2-ethanedione
CID 101375
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-
CID 5369664
4-Nitrobenzil
CID 283893
1,2-Bis(4-nitrophenyl)ethane-1,2-dione
CID 1812008
7-Nitro-1-tetralone
CID 38445
2-Nitrochalcone
CID 5337611
Methanone, (4-nitrophenyl)phenyl-
CID 70839
2-(4-Nitrophenyl)-1-phenylethanone
CID 234510

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal?
The IUPAC name of (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal (CID 134950946) is (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal.
What is the SMILES notation for (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal?
The canonical SMILES for (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal is O=CC[C@@H](C/C=C/C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal?
The InChIKey is VVDGRHLGEIEMMN-SGJXGLNRSA-N. The full InChI is InChI=1S/C19H17NO4/c21-14-13-15(16-9-11-18(12-10-16)20(23)24)7-4-8-19(22)17-5-2-1-3-6-17/h1-6,8-12,14-15H,7,13H2/b8-4+/t15-/m1/s1.
What are the key properties of (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal?
(E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal has a molecular weight of 323.35 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-(4-nitrophenyl)-7-oxo-7-phenylhept-5-enal is sourced from PubChem (CID 134950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).