4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol

C27H29NO2 — CID 19376827

IUPAC4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)C2CNCC21
InChIInChI=1S/C27H29NO2/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27/h2-15,23-24,28-29H,16-19H2,1H3
InChIKeyLIZSAFOVVIEGTK-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.50
Rot. Bonds4

About 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol

4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 19376827) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
PubChem CID19376827
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)C2CNCC21
InChIInChI=1S/C27H29NO2/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27/h2-15,23-24,28-29H,16-19H2,1H3
InChIKeyLIZSAFOVVIEGTK-UHFFFAOYSA-N
XLogP4.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol (CID 19376827) is 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol is COc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)C2CNCC21.
What is the InChIKey of 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is LIZSAFOVVIEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27/h2-15,23-24,28-29H,16-19H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 399.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 19376827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).