4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde

C31H30FNO2 — CID 143621324

IUPAC4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)CCC(c2ccc(C(=O)CCc3ccccc3)c(CCCc3cccc(F)c3)n2)=C1
InChIInChI=1S/C31H30FNO2/c1-22-19-25(14-15-26(22)21-34)29-17-16-28(31(35)18-13-23-7-3-2-4-8-23)30(33-29)12-6-10-24-9-5-11-27(32)20-24/h2-5,7-9,11,16-17,19-21H,6,10,12-15,18H2,1H3
InChIKeyIYMRHXQNBQEKRO-UHFFFAOYSA-N
MW467.58 g/mol
LogP6.90
Rot. Bonds10

About 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde

4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 143621324) has the molecular formula C31H30FNO2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID143621324
Molecular FormulaC31H30FNO2
Molecular Weight467.58 g/mol
Exact Mass467.23
IUPAC Name4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)CCC(c2ccc(C(=O)CCc3ccccc3)c(CCCc3cccc(F)c3)n2)=C1
InChIInChI=1S/C31H30FNO2/c1-22-19-25(14-15-26(22)21-34)29-17-16-28(31(35)18-13-23-7-3-2-4-8-23)30(33-29)12-6-10-24-9-5-11-27(32)20-24/h2-5,7-9,11,16-17,19-21H,6,10,12-15,18H2,1H3
InChIKeyIYMRHXQNBQEKRO-UHFFFAOYSA-N
XLogP6.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde (CID 143621324) is 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde is CC1=C(C=O)CCC(c2ccc(C(=O)CCc3ccccc3)c(CCCc3cccc(F)c3)n2)=C1.
What is the InChIKey of 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is IYMRHXQNBQEKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO2/c1-22-19-25(14-15-26(22)21-34)29-17-16-28(31(35)18-13-23-7-3-2-4-8-23)30(33-29)12-6-10-24-9-5-11-27(32)20-24/h2-5,7-9,11,16-17,19-21H,6,10,12-15,18H2,1H3.
What are the key properties of 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde?
4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 467.58 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(3-fluorophenyl)propyl]-5-(3-phenylpropanoyl)-2-pyridinyl]-2-methylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 143621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).