4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde

C24H29NO5S — CID 87828238

IUPAC4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1-c1cc(C2CCCOC2)cc2c1CN(C=O)C2
InChIInChI=1S/C24H29NO5S/c1-16(2)30-24-7-6-20(31(3,27)28)11-22(24)21-10-18(17-5-4-8-29-14-17)9-19-12-25(15-26)13-23(19)21/h6-7,9-11,15-17H,4-5,8,12-14H2,1-3H3
InChIKeyLEPVRYDBTZABQU-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.91
Rot. Bonds6

About 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde

4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde (PubChem CID 87828238) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde
PubChem CID87828238
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1-c1cc(C2CCCOC2)cc2c1CN(C=O)C2
InChIInChI=1S/C24H29NO5S/c1-16(2)30-24-7-6-20(31(3,27)28)11-22(24)21-10-18(17-5-4-8-29-14-17)9-19-12-25(15-26)13-23(19)21/h6-7,9-11,15-17H,4-5,8,12-14H2,1-3H3
InChIKeyLEPVRYDBTZABQU-UHFFFAOYSA-N
XLogP3.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde?
The IUPAC name of 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde (CID 87828238) is 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde.
What is the SMILES notation for 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde?
The canonical SMILES for 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde is CC(C)Oc1ccc(S(C)(=O)=O)cc1-c1cc(C2CCCOC2)cc2c1CN(C=O)C2.
What is the InChIKey of 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde?
The InChIKey is LEPVRYDBTZABQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-16(2)30-24-7-6-20(31(3,27)28)11-22(24)21-10-18(17-5-4-8-29-14-17)9-19-12-25(15-26)13-23(19)21/h6-7,9-11,15-17H,4-5,8,12-14H2,1-3H3.
What are the key properties of 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde?
4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde has a molecular weight of 443.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-6-(oxan-3-yl)-1,3-dihydroisoindole-2-carbaldehyde is sourced from PubChem (CID 87828238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).