4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde

C21H21F2NO — CID 123746659

IUPAC4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde
SMILESC=C(C)c1c(CCC)c(F)c(F)c2c1CN(c1ccc(C=O)cc1)C2
InChIInChI=1S/C21H21F2NO/c1-4-5-16-19(13(2)3)17-10-24(11-18(17)21(23)20(16)22)15-8-6-14(12-25)7-9-15/h6-9,12H,2,4-5,10-11H2,1,3H3
InChIKeyOMYWMPWONGFGEN-UHFFFAOYSA-N
MW341.40 g/mol
LogP5.28
Rot. Bonds5

About 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde

4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde (PubChem CID 123746659) has the molecular formula C21H21F2NO and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde
PubChem CID123746659
Molecular FormulaC21H21F2NO
Molecular Weight341.40 g/mol
Exact Mass341.16
IUPAC Name4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde
SMILESC=C(C)c1c(CCC)c(F)c(F)c2c1CN(c1ccc(C=O)cc1)C2
InChIInChI=1S/C21H21F2NO/c1-4-5-16-19(13(2)3)17-10-24(11-18(17)21(23)20(16)22)15-8-6-14(12-25)7-9-15/h6-9,12H,2,4-5,10-11H2,1,3H3
InChIKeyOMYWMPWONGFGEN-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.40
LogP ≤ 55.28
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

1-benzyl-2,3-dihydro-1H-indole-5-carbaldehyde
CID 927567
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
4-(1,3-dihydro-2H-isoindol-2-yl)-2-methylbenzaldehyde
CID 807474
4-[Ethyl(phenylmethyl)amino]benzaldehyde
CID 282269
4-(Isoindolin-2-yl)benzaldehyde
CID 969428
N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930
1-(4-(Isoindolin-2-yl)phenyl)ethanone
CID 839241
2,5-Dimethyl-4-pyrrolidin-1-yl-benzaldehyde
CID 972536
(3,4-Dimethyl-phenyl)-[3-fluoro-4-(4-methyl-piperazin-1-yl)-phenyl]-methanone
CID 537784
4-Fluorophenyl 4-pyrrolidinylphenyl ketone
CID 704474
3-Fluoro-4-(pyrrolidin-1-yl)benzaldehyde
CID 1081818
2-(2,7-dimethyl-1H-isoindole-1,3(2H)-dio ne
CID 9900551

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde?
The IUPAC name of 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde (CID 123746659) is 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde?
The canonical SMILES for 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde is C=C(C)c1c(CCC)c(F)c(F)c2c1CN(c1ccc(C=O)cc1)C2.
What is the InChIKey of 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde?
The InChIKey is OMYWMPWONGFGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO/c1-4-5-16-19(13(2)3)17-10-24(11-18(17)21(23)20(16)22)15-8-6-14(12-25)7-9-15/h6-9,12H,2,4-5,10-11H2,1,3H3.
What are the key properties of 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde?
4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde has a molecular weight of 341.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde is sourced from PubChem (CID 123746659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).