2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole

C29H31NO — CID 15516565

IUPAC2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole
SMILESCc1oc2c(C)c(C)c(N3Cc4ccccc4C3)c(C)c2c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C29H31NO/c1-17(2)22-11-13-23(14-12-22)27-21(6)31-29-19(4)18(3)28(20(5)26(27)29)30-15-24-9-7-8-10-25(24)16-30/h7-14,17H,15-16H2,1-6H3
InChIKeyDIGPILWCBOXGEC-UHFFFAOYSA-N
MW409.57 g/mol
LogP7.98
Rot. Bonds3

About 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole

2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole (PubChem CID 15516565) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole
PubChem CID15516565
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole
SMILESCc1oc2c(C)c(C)c(N3Cc4ccccc4C3)c(C)c2c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C29H31NO/c1-17(2)22-11-13-23(14-12-22)27-21(6)31-29-19(4)18(3)28(20(5)26(27)29)30-15-24-9-7-8-10-25(24)16-30/h7-14,17H,15-16H2,1-6H3
InChIKeyDIGPILWCBOXGEC-UHFFFAOYSA-N
XLogP7.98
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole?
The IUPAC name of 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole (CID 15516565) is 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole is Cc1oc2c(C)c(C)c(N3Cc4ccccc4C3)c(C)c2c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole?
The InChIKey is DIGPILWCBOXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-17(2)22-11-13-23(14-12-22)27-21(6)31-29-19(4)18(3)28(20(5)26(27)29)30-15-24-9-7-8-10-25(24)16-30/h7-14,17H,15-16H2,1-6H3.
What are the key properties of 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole?
2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole has a molecular weight of 409.57 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6,7-tetramethyl-3-(4-propan-2-ylphenyl)-1-benzofuran-5-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 15516565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).