4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde

C26H15NO4 — CID 139245023

IUPAC4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde
SMILESO=Cc1ccc(C#CC(C#Cc2ccc(C=O)cc2)=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H15NO4/c28-18-24-9-3-20(4-10-24)1-7-22(8-2-21-5-11-25(19-29)12-6-21)17-23-13-15-26(16-14-23)27(30)31/h3-6,9-19H
InChIKeyNSKSXVMJOPGJSP-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.71
Rot. Bonds4

About 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde

4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde (PubChem CID 139245023) has the molecular formula C26H15NO4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde
PubChem CID139245023
Molecular FormulaC26H15NO4
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC Name4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde
SMILESO=Cc1ccc(C#CC(C#Cc2ccc(C=O)cc2)=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H15NO4/c28-18-24-9-3-20(4-10-24)1-7-22(8-2-21-5-11-25(19-29)12-6-21)17-23-13-15-26(16-14-23)27(30)31/h3-6,9-19H
InChIKeyNSKSXVMJOPGJSP-UHFFFAOYSA-N
XLogP4.71
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Nitrochalcone
CID 5377323
4-Nitrobenzaldehyde
CID 541
4'-Nitro-5-phenyl-2,4-pentadienophenone
CID 308470
2-Propyn-1-one, 1-(4-nitrophenyl)-3-phenyl-
CID 891179
Ethanone, 1-(4'-nitro[1,1'-biphenyl]-4-yl)-
CID 8676
(4-Nitrophenyl)-(4-phenylphenyl)methanone
CID 238626
3-(3-Nitrophenyl)-1-phenyl-2-propyn-1-one
CID 1211724
(2E)-1-(4-methylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5856497
4'-Nitrobiphenyl-4-carboxaldehyde
CID 2763586
6-(4-Nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24859559
3-(4-Nitrophenyl)-1-phenylprop-2-en-1-one
CID 14654
3-(4-Nitrophenyl)-1-phenylprop-2-yn-1-one
CID 781113

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde?
The IUPAC name of 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde (CID 139245023) is 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde.
What is the SMILES notation for 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde?
The canonical SMILES for 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde is O=Cc1ccc(C#CC(C#Cc2ccc(C=O)cc2)=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde?
The InChIKey is NSKSXVMJOPGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO4/c28-18-24-9-3-20(4-10-24)1-7-22(8-2-21-5-11-25(19-29)12-6-21)17-23-13-15-26(16-14-23)27(30)31/h3-6,9-19H.
What are the key properties of 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde?
4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde has a molecular weight of 405.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-formylphenyl)-3-[(4-nitrophenyl)methylidene]penta-1,4-diynyl]benzaldehyde is sourced from PubChem (CID 139245023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).