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

C27H37NO3 — CID 23114253

IUPACN-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCCOc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-9-30-25-18(5)24(28-22(29)14-27(6,7)8)17(4)23-21(15-31-26(23)25)20-12-10-19(11-13-20)16(2)3/h10-13,16,21H,9,14-15H2,1-8H3,(H,28,29)
InChIKeyRHEAZVHDOQJJST-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.72
Rot. Bonds6

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

N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (PubChem CID 23114253) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
PubChem CID23114253
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCCOc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-9-30-25-18(5)24(28-22(29)14-27(6,7)8)17(4)23-21(15-31-26(23)25)20-12-10-19(11-13-20)16(2)3/h10-13,16,21H,9,14-15H2,1-8H3,(H,28,29)
InChIKeyRHEAZVHDOQJJST-UHFFFAOYSA-N
XLogP6.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (CID 23114253) is N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is CCOc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The InChIKey is RHEAZVHDOQJJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-9-30-25-18(5)24(28-22(29)14-27(6,7)8)17(4)23-21(15-31-26(23)25)20-12-10-19(11-13-20)16(2)3/h10-13,16,21H,9,14-15H2,1-8H3,(H,28,29).
What are the key properties of N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide has a molecular weight of 423.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23114253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).