6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde

C24H27NO3 — CID 24859696

IUPAC6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C24H27NO3/c1-17-5-4-14-24(2,3)23(17)13-7-18-6-8-20(16-26)22(15-18)19-9-11-21(12-10-19)25(27)28/h6-13,16,22H,4-5,14-15H2,1-3H3/b13-7+
InChIKeyOEGLSXQZTRNIHW-NTUHNPAUSA-N
MW377.48 g/mol
LogP6.22
Rot. Bonds5

About 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde

6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859696) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859696
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C24H27NO3/c1-17-5-4-14-24(2,3)23(17)13-7-18-6-8-20(16-26)22(15-18)19-9-11-21(12-10-19)25(27)28/h6-13,16,22H,4-5,14-15H2,1-3H3/b13-7+
InChIKeyOEGLSXQZTRNIHW-NTUHNPAUSA-N
XLogP6.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 24859696) is 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde is CC1=C(/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1.
What is the InChIKey of 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is OEGLSXQZTRNIHW-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17-5-4-14-24(2,3)23(17)13-7-18-6-8-20(16-26)22(15-18)19-9-11-21(12-10-19)25(27)28/h6-13,16,22H,4-5,14-15H2,1-3H3/b13-7+.
What are the key properties of 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde?
6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 377.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).