2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C18H15ClF2N2O3 — CID 174754746

IUPAC2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1cnc(OCC(F)F)c(Cl)c1
InChIInChI=1S/C18H15ClF2N2O3/c19-14-5-11(6-22-18(14)26-10-16(20)21)7-23-8-12-3-1-2-4-13(12)17(23)15(25)9-24/h1-6,9,16-17H,7-8,10H2
InChIKeyDOPWABUMKOUYDC-UHFFFAOYSA-N
MW380.78 g/mol
LogP3.20
Rot. Bonds7

About 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174754746) has the molecular formula C18H15ClF2N2O3 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174754746
Molecular FormulaC18H15ClF2N2O3
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1cnc(OCC(F)F)c(Cl)c1
InChIInChI=1S/C18H15ClF2N2O3/c19-14-5-11(6-22-18(14)26-10-16(20)21)7-23-8-12-3-1-2-4-13(12)17(23)15(25)9-24/h1-6,9,16-17H,7-8,10H2
InChIKeyDOPWABUMKOUYDC-UHFFFAOYSA-N
XLogP3.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 67508616
CID 67508616
CID 87426621
CID 87426621
CID 89874509
CID 89874509
CID 89874623
CID 89874623
CID 130389310
CID 130389310
CID 130389953
CID 130389953
CID 130389973
CID 130389973
CID 137369386
CID 137369386
CID 140033823
CID 140033823
CID 147339600
CID 147339600
CID 153960051
CID 153960051
CID 174754387
CID 174754387

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174754746) is 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1cnc(OCC(F)F)c(Cl)c1.
What is the InChIKey of 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is DOPWABUMKOUYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3/c19-14-5-11(6-22-18(14)26-10-16(20)21)7-23-8-12-3-1-2-4-13(12)17(23)15(25)9-24/h1-6,9,16-17H,7-8,10H2.
What are the key properties of 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 380.78 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174754746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).