7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde

C20H23NO — CID 174682104

IUPAC7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESCc1cc(Cc2ccc(C(C)C)cc2)cc2c1C(C=O)NC2
InChIInChI=1S/C20H23NO/c1-13(2)17-6-4-15(5-7-17)9-16-8-14(3)20-18(10-16)11-21-19(20)12-22/h4-8,10,12-13,19,21H,9,11H2,1-3H3
InChIKeyPIQSCTAOJDWJTK-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.05
Rot. Bonds4

About 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde

7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174682104) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174682104
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESCc1cc(Cc2ccc(C(C)C)cc2)cc2c1C(C=O)NC2
InChIInChI=1S/C20H23NO/c1-13(2)17-6-4-15(5-7-17)9-16-8-14(3)20-18(10-16)11-21-19(20)12-22/h4-8,10,12-13,19,21H,9,11H2,1-3H3
InChIKeyPIQSCTAOJDWJTK-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The IUPAC name of 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174682104) is 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde is Cc1cc(Cc2ccc(C(C)C)cc2)cc2c1C(C=O)NC2.
What is the InChIKey of 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is PIQSCTAOJDWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-13(2)17-6-4-15(5-7-17)9-16-8-14(3)20-18(10-16)11-21-19(20)12-22/h4-8,10,12-13,19,21H,9,11H2,1-3H3.
What are the key properties of 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 293.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174682104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).