4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one

C25H31NO3 — CID 123872834

IUPAC4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(OC(C)C)cc2)cc2c(c1C)CN(C1CCCOC1)C2=O
InChIInChI=1S/C25H31NO3/c1-16(2)29-22-9-7-19(8-10-22)12-20-13-23-24(18(4)17(20)3)14-26(25(23)27)21-6-5-11-28-15-21/h7-10,13,16,21H,5-6,11-12,14-15H2,1-4H3
InChIKeyMDQSSYUOFAZCHH-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.82
Rot. Bonds5

About 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one

4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 123872834) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID123872834
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(OC(C)C)cc2)cc2c(c1C)CN(C1CCCOC1)C2=O
InChIInChI=1S/C25H31NO3/c1-16(2)29-22-9-7-19(8-10-22)12-20-13-23-24(18(4)17(20)3)14-26(25(23)27)21-6-5-11-28-15-21/h7-10,13,16,21H,5-6,11-12,14-15H2,1-4H3
InChIKeyMDQSSYUOFAZCHH-UHFFFAOYSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one (CID 123872834) is 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one is Cc1c(Cc2ccc(OC(C)C)cc2)cc2c(c1C)CN(C1CCCOC1)C2=O.
What is the InChIKey of 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MDQSSYUOFAZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-16(2)29-22-9-7-19(8-10-22)12-20-13-23-24(18(4)17(20)3)14-26(25(23)27)21-6-5-11-28-15-21/h7-10,13,16,21H,5-6,11-12,14-15H2,1-4H3.
What are the key properties of 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one?
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 393.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 123872834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).