(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal

C17H13NO3 — CID 6280210

IUPAC(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal
SMILESO=C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H13NO3/c19-13-16(15-6-2-1-3-7-15)8-4-5-14-9-11-17(12-10-14)18(20)21/h1-13H/b5-4+,16-8+
InChIKeyNTTFIEGLGIJZCB-RFEFPKJKSA-N
MW279.30 g/mol
LogP3.89
Rot. Bonds5

About (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal

(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal (PubChem CID 6280210) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal
PubChem CID6280210
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal
SMILESO=C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H13NO3/c19-13-16(15-6-2-1-3-7-15)8-4-5-14-9-11-17(12-10-14)18(20)21/h1-13H/b5-4+,16-8+
InChIKeyNTTFIEGLGIJZCB-RFEFPKJKSA-N
XLogP3.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal (CID 6280210) is (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal is O=C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal?
The InChIKey is NTTFIEGLGIJZCB-RFEFPKJKSA-N. The full InChI is InChI=1S/C17H13NO3/c19-13-16(15-6-2-1-3-7-15)8-4-5-14-9-11-17(12-10-14)18(20)21/h1-13H/b5-4+,16-8+.
What are the key properties of (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal?
(2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal has a molecular weight of 279.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-nitrophenyl)-2-phenylpenta-2,4-dienal is sourced from PubChem (CID 6280210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).