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

C26H35NO3 — CID 11292759

IUPACN-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCOc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C26H35NO3/c1-15(2)18-9-11-19(12-10-18)20-14-30-25-22(20)16(3)23(17(4)24(25)29-8)27-21(28)13-26(5,6)7/h9-12,15,20H,13-14H2,1-8H3,(H,27,28)
InChIKeyXKHRQUNUVOOTEQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.33
Rot. Bonds5

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

N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (PubChem CID 11292759) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
PubChem CID11292759
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC NameN-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCOc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C26H35NO3/c1-15(2)18-9-11-19(12-10-18)20-14-30-25-22(20)16(3)23(17(4)24(25)29-8)27-21(28)13-26(5,6)7/h9-12,15,20H,13-14H2,1-8H3,(H,27,28)
InChIKeyXKHRQUNUVOOTEQ-UHFFFAOYSA-N
XLogP6.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (CID 11292759) is N-[7-methoxy-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-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is COc1c(C)c(NC(=O)CC(C)(C)C)c(C)c2c1OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The InChIKey is XKHRQUNUVOOTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-15(2)18-9-11-19(12-10-18)20-14-30-25-22(20)16(3)23(17(4)24(25)29-8)27-21(28)13-26(5,6)7/h9-12,15,20H,13-14H2,1-8H3,(H,27,28).
What are the key properties of N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide has a molecular weight of 409.57 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11292759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).