methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H38N2O5 — CID 141374177

About methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 141374177) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 141374177
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(NC(=O)NC5CCCCC5)cc4C)c3)ccc21
• InChI: InChI=1S/C33H38N2O5/c1-21-14-27(35-33(37)34-26-10-5-4-6-11-26)15-22(2)32(21)24-9-7-8-23(16-24)19-39-28-12-13-29-25(17-31(36)38-3)20-40-30(29)18-28/h7-9,12-16,18,25-26H,4-6,10-11,17,19-20H2,1-3H3,(H2,34,35,37)
• InChIKey: DGMCIHSCPLEPON-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 141374177) is methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(NC(=O)NC5CCCCC5)cc4C)c3)ccc21.

What is the InChIKey of methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is DGMCIHSCPLEPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-21-14-27(35-33(37)34-26-10-5-4-6-11-26)15-22(2)32(21)24-9-7-8-23(16-24)19-39-28-12-13-29-25(17-31(36)38-3)20-40-30(29)18-28/h7-9,12-16,18,25-26H,4-6,10-11,17,19-20H2,1-3H3,(H2,34,35,37).

What are the key properties of methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 542.68 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[3-[4-(cyclohexylcarbamoylamino)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 141374177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).