7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

C18H17ClFNO — CID 174526691

IUPAC7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2C=O
InChIInChI=1S/C18H17ClFNO/c1-2-12-7-14-10-21(9-13-3-5-15(20)6-4-13)17(11-22)18(14)16(19)8-12/h3-8,11,17H,2,9-10H2,1H3
InChIKeyIBGUXCZMCHCTNG-UHFFFAOYSA-N
MW317.79 g/mol
LogP4.30
Rot. Bonds4

About 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526691) has the molecular formula C18H17ClFNO and a molecular weight of 317.79 g/mol. Its IUPAC name is 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526691
Molecular FormulaC18H17ClFNO
Molecular Weight317.79 g/mol
Exact Mass317.10
IUPAC Name7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2C=O
InChIInChI=1S/C18H17ClFNO/c1-2-12-7-14-10-21(9-13-3-5-15(20)6-4-13)17(11-22)18(14)16(19)8-12/h3-8,11,17H,2,9-10H2,1H3
InChIKeyIBGUXCZMCHCTNG-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Chloro-5-ethyl-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949546
4-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
CID 117943371
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
CID 123796972
7-chloro-2-[(4-fluorophenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 143187694
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one;methane
CID 158467261
6-Chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174052780
7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
CID 174526558
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526691) is 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is CCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2C=O.
What is the InChIKey of 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is IBGUXCZMCHCTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO/c1-2-12-7-14-10-21(9-13-3-5-15(20)6-4-13)17(11-22)18(14)16(19)8-12/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 317.79 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).