2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid

C25H31NO3 — CID 134332481

IUPAC2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CC2CCOCC2)C3)cc1
InChIInChI=1S/C25H31NO3/c1-16-4-6-20(7-5-16)25-18(3)23-15-26(13-19-8-10-29-11-9-19)14-22(23)17(2)21(25)12-24(27)28/h4-7,19H,8-15H2,1-3H3,(H,27,28)
InChIKeyVRWYATMUAJEZLM-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.65
Rot. Bonds5

About 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid

2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332481) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332481
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CC2CCOCC2)C3)cc1
InChIInChI=1S/C25H31NO3/c1-16-4-6-20(7-5-16)25-18(3)23-15-26(13-19-8-10-29-11-9-19)14-22(23)17(2)21(25)12-24(27)28/h4-7,19H,8-15H2,1-3H3,(H,27,28)
InChIKeyVRWYATMUAJEZLM-UHFFFAOYSA-N
XLogP4.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332481) is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(CC2CCOCC2)C3)cc1.
What is the InChIKey of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is VRWYATMUAJEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-16-4-6-20(7-5-16)25-18(3)23-15-26(13-19-8-10-29-11-9-19)14-22(23)17(2)21(25)12-24(27)28/h4-7,19H,8-15H2,1-3H3,(H,27,28).
What are the key properties of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 393.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).