3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde

C26H18ClF3N2O — CID 175353902

IUPAC3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde
SMILESC=CC(=Cc1cccc(Cl)c1)C1=Cc2ccccc2C(C=O)N1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H18ClF3N2O/c1-2-18(12-17-6-5-8-21(27)13-17)23-14-19-7-3-4-9-22(19)24(16-33)32(23)25-11-10-20(15-31-25)26(28,29)30/h2-16,24H,1H2
InChIKeyPOAOBAZVADLAIR-UHFFFAOYSA-N
MW466.89 g/mol
LogP7.12
Rot. Bonds5

About 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde

3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde (PubChem CID 175353902) has the molecular formula C26H18ClF3N2O and a molecular weight of 466.89 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde
PubChem CID175353902
Molecular FormulaC26H18ClF3N2O
Molecular Weight466.89 g/mol
Exact Mass466.11
IUPAC Name3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde
SMILESC=CC(=Cc1cccc(Cl)c1)C1=Cc2ccccc2C(C=O)N1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H18ClF3N2O/c1-2-18(12-17-6-5-8-21(27)13-17)23-14-19-7-3-4-9-22(19)24(16-33)32(23)25-11-10-20(15-31-25)26(28,29)30/h2-16,24H,1H2
InChIKeyPOAOBAZVADLAIR-UHFFFAOYSA-N
XLogP7.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde (CID 175353902) is 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde is C=CC(=Cc1cccc(Cl)c1)C1=Cc2ccccc2C(C=O)N1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde?
The InChIKey is POAOBAZVADLAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N2O/c1-2-18(12-17-6-5-8-21(27)13-17)23-14-19-7-3-4-9-22(19)24(16-33)32(23)25-11-10-20(15-31-25)26(28,29)30/h2-16,24H,1H2.
What are the key properties of 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde?
3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde has a molecular weight of 466.89 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)buta-1,3-dien-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175353902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).