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

C27H37NO2 — CID 11154029

IUPAC3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(Cc2ccc(C(C)C)cc2)c2c(c(C)c1NC(=O)CC(C)(C)C)C(C)CO2
InChIInChI=1S/C27H37NO2/c1-16(2)21-11-9-20(10-12-21)13-22-18(4)25(28-23(29)14-27(6,7)8)19(5)24-17(3)15-30-26(22)24/h9-12,16-17H,13-15H2,1-8H3,(H,28,29)
InChIKeyBELVFEKDIVMXHN-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.89
Rot. Bonds5

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

3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide (PubChem CID 11154029) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide
PubChem CID11154029
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(Cc2ccc(C(C)C)cc2)c2c(c(C)c1NC(=O)CC(C)(C)C)C(C)CO2
InChIInChI=1S/C27H37NO2/c1-16(2)21-11-9-20(10-12-21)13-22-18(4)25(28-23(29)14-27(6,7)8)19(5)24-17(3)15-30-26(22)24/h9-12,16-17H,13-15H2,1-8H3,(H,28,29)
InChIKeyBELVFEKDIVMXHN-UHFFFAOYSA-N
XLogP6.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.89
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-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide (CID 11154029) is 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide is Cc1c(Cc2ccc(C(C)C)cc2)c2c(c(C)c1NC(=O)CC(C)(C)C)C(C)CO2.
What is the InChIKey of 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The InChIKey is BELVFEKDIVMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-16(2)21-11-9-20(10-12-21)13-22-18(4)25(28-23(29)14-27(6,7)8)19(5)24-17(3)15-30-26(22)24/h9-12,16-17H,13-15H2,1-8H3,(H,28,29).
What are the key properties of 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide?
3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide has a molecular weight of 407.60 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3,4,6-trimethyl-7-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]butanamide is sourced from PubChem (CID 11154029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).