7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C23H18ClF3N2O3 — CID 174526614

IUPAC7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(OCc3ccccn3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18ClF3N2O3/c24-20-10-19(31-14-17-3-1-2-8-28-17)9-16-12-29(21(13-30)22(16)20)11-15-4-6-18(7-5-15)32-23(25,26)27/h1-10,13,21H,11-12,14H2
InChIKeyMRKHGTBSCWHSOE-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.47
Rot. Bonds7

About 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526614) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526614
Molecular FormulaC23H18ClF3N2O3
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(OCc3ccccn3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18ClF3N2O3/c24-20-10-19(31-14-17-3-1-2-8-28-17)9-16-12-29(21(13-30)22(16)20)11-15-4-6-18(7-5-15)32-23(25,26)27/h1-10,13,21H,11-12,14H2
InChIKeyMRKHGTBSCWHSOE-UHFFFAOYSA-N
XLogP5.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526541
7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539886
7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174560848
2-[(3,4-dichlorophenoxy)methyl]pyridine
CID 174779615
5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154901016
N-[3-(pyridin-2-ylmethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 43069660
2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124
4-ethyl-2-methyl-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine
CID 126812748
2-[(3R)-4-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 95718552
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
2-[[4-(pyrazol-1-ylmethyl)phenoxy]methyl]pyridine
CID 141170950

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526614) is 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(OCc3ccccn3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is MRKHGTBSCWHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c24-20-10-19(31-14-17-3-1-2-8-28-17)9-16-12-29(21(13-30)22(16)20)11-15-4-6-18(7-5-15)32-23(25,26)27/h1-10,13,21H,11-12,14H2.
What are the key properties of 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 462.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).