N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide

C27H37NO3 — CID 124947591

IUPACN-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide
SMILESCC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)C(C)C)ccc3O2)cc1
InChIInChI=1S/C27H37NO3/c1-19(2)23-10-6-22(7-11-23)17-27(5)18-24-16-21(8-12-25(24)31-27)9-13-26(30)28(14-15-29)20(3)4/h6-8,10-12,16,19-20,29H,9,13-15,17-18H2,1-5H3/t27-/m1/s1
InChIKeyCGSFBXFIPFSDIA-HHHXNRCGSA-N
MW423.60 g/mol
LogP4.91
Rot. Bonds9

About N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide

N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide (PubChem CID 124947591) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide
PubChem CID124947591
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide
SMILESCC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)C(C)C)ccc3O2)cc1
InChIInChI=1S/C27H37NO3/c1-19(2)23-10-6-22(7-11-23)17-27(5)18-24-16-21(8-12-25(24)31-27)9-13-26(30)28(14-15-29)20(3)4/h6-8,10-12,16,19-20,29H,9,13-15,17-18H2,1-5H3/t27-/m1/s1
InChIKeyCGSFBXFIPFSDIA-HHHXNRCGSA-N
XLogP4.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide (CID 124947591) is N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide is CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)C(C)C)ccc3O2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide?
The InChIKey is CGSFBXFIPFSDIA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37NO3/c1-19(2)23-10-6-22(7-11-23)17-27(5)18-24-16-21(8-12-25(24)31-27)9-13-26(30)28(14-15-29)20(3)4/h6-8,10-12,16,19-20,29H,9,13-15,17-18H2,1-5H3/t27-/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide?
N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide has a molecular weight of 423.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 124947591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).