4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

C23H17NO3 — CID 24859116

IUPAC4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccc3ccccc3c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO3/c25-15-21-8-7-20(19-6-5-16-3-1-2-4-18(16)13-19)14-23(21)17-9-11-22(12-10-17)24(26)27/h1-13,15,23H,14H2
InChIKeyISFQWKYAOAAXRG-UHFFFAOYSA-N
MW355.39 g/mol
LogP5.44
Rot. Bonds4

About 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859116) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859116
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccc3ccccc3c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO3/c25-15-21-8-7-20(19-6-5-16-3-1-2-4-18(16)13-19)14-23(21)17-9-11-22(12-10-17)24(26)27/h1-13,15,23H,14H2
InChIKeyISFQWKYAOAAXRG-UHFFFAOYSA-N
XLogP5.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.44
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 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859116) is 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(c2ccc3ccccc3c2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ISFQWKYAOAAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-15-21-8-7-20(19-6-5-16-3-1-2-4-18(16)13-19)14-23(21)17-9-11-22(12-10-17)24(26)27/h1-13,15,23H,14H2.
What are the key properties of 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 355.39 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).