4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde

C19H19NO3 — CID 24858974

IUPAC4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde
SMILESCC(C)=CCCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-13H,3,5H2,1-2H3
InChIKeyQOCAMRWHDBGLNP-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.97
Rot. Bonds6

About 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde

4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde (PubChem CID 24858974) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde
PubChem CID24858974
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde
SMILESCC(C)=CCCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-13H,3,5H2,1-2H3
InChIKeyQOCAMRWHDBGLNP-UHFFFAOYSA-N
XLogP4.97
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
Aloe barbadensis extract
CID 5712222
Methanone, (4-nitrophenyl)phenyl-
CID 70839
2-(4-Nitrophenyl)-1-phenylethanone
CID 234510
4'-Nitro-5-phenyl-2,4-pentadienophenone
CID 308470
(2,4-Dimethylphenyl)(4-nitrophenyl)methanone
CID 610466
Ethanone, 1-(4'-nitro[1,1'-biphenyl]-4-yl)-
CID 8676
(4-Nitrophenyl)-(4-phenylphenyl)methanone
CID 238626
3-(3-Nitrophenyl)-2'-acrylonaphthone
CID 5371608
10-(4-Nitrobenzylidene)-9-anthrone
CID 5143406
(2Z)-2-[(4-nitrophenyl)methylene]tetralin-1-one
CID 1559440
2-Methyl-3-[(4-nitrophenyl)methyl]naphthalene-1,4-dione
CID 44235051

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde (CID 24858974) is 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde is CC(C)=CCCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde?
The InChIKey is QOCAMRWHDBGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-13H,3,5H2,1-2H3.
What are the key properties of 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde?
4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde has a molecular weight of 309.37 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpent-3-enyl)-2-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 24858974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).