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

C27H37NO3 — CID 23113921

IUPACN-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1C(C)O)OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-15(2)19-9-11-20(12-10-19)21-14-31-26-23(18(5)29)16(3)25(17(4)24(21)26)28-22(30)13-27(6,7)8/h9-12,15,18,21,29H,13-14H2,1-8H3,(H,28,30)
InChIKeyBYDCZCJSMIDWLD-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.38
Rot. Bonds5

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

N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (PubChem CID 23113921) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
PubChem CID23113921
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1C(C)O)OCC2c1ccc(C(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-15(2)19-9-11-20(12-10-19)21-14-31-26-23(18(5)29)16(3)25(17(4)24(21)26)28-22(30)13-27(6,7)8/h9-12,15,18,21,29H,13-14H2,1-8H3,(H,28,30)
InChIKeyBYDCZCJSMIDWLD-UHFFFAOYSA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide (CID 23113921) is N-[7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is Cc1c(NC(=O)CC(C)(C)C)c(C)c2c(c1C(C)O)OCC2c1ccc(C(C)C)cc1.
What is the InChIKey of N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The InChIKey is BYDCZCJSMIDWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-15(2)19-9-11-20(12-10-19)21-14-31-26-23(18(5)29)16(3)25(17(4)24(21)26)28-22(30)13-27(6,7)8/h9-12,15,18,21,29H,13-14H2,1-8H3,(H,28,30).
What are the key properties of N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
N-[7-(1-hydroxyethyl)-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 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-hydroxyethyl)-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23113921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).