3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide

C26H35NO2 — CID 11223126

IUPAC3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)[C@@H](c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C26H35NO2/c1-15(2)19-9-11-20(12-10-19)21-14-29-25-17(4)16(3)24(18(5)23(21)25)27-22(28)13-26(6,7)8/h9-12,15,21H,13-14H2,1-8H3,(H,27,28)/t21-/m1/s1
InChIKeyAINOHLWTAGHBDL-OAQYLSRUSA-N
MW393.57 g/mol
LogP6.63
Rot. Bonds4

About 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide

3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide (PubChem CID 11223126) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
PubChem CID11223126
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)[C@@H](c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C26H35NO2/c1-15(2)19-9-11-20(12-10-19)21-14-29-25-17(4)16(3)24(18(5)23(21)25)27-22(28)13-26(6,7)8/h9-12,15,21H,13-14H2,1-8H3,(H,27,28)/t21-/m1/s1
InChIKeyAINOHLWTAGHBDL-OAQYLSRUSA-N
XLogP6.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide (CID 11223126) is 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide is Cc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)[C@@H](c1ccc(C(C)C)cc1)CO2.
What is the InChIKey of 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The InChIKey is AINOHLWTAGHBDL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35NO2/c1-15(2)19-9-11-20(12-10-19)21-14-29-25-17(4)16(3)24(18(5)23(21)25)27-22(28)13-26(6,7)8/h9-12,15,21H,13-14H2,1-8H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide has a molecular weight of 393.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(3R)-4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide is sourced from PubChem (CID 11223126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).