2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide

C21H21NO3 — CID 138972243

IUPAC2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)OC2/C=C/c1ccccc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)20(24)22-15-10-11-16-17(13-15)19(23)25-18(16)12-9-14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,24)/b12-9+
InChIKeyNIQPRQROZJVBLD-FMIVXFBMSA-N
MW335.40 g/mol
LogP4.60
Rot. Bonds3

About 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide

2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide (PubChem CID 138972243) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide
PubChem CID138972243
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)OC2/C=C/c1ccccc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)20(24)22-15-10-11-16-17(13-15)19(23)25-18(16)12-9-14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,24)/b12-9+
InChIKeyNIQPRQROZJVBLD-FMIVXFBMSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide (CID 138972243) is 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide is CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)OC2/C=C/c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide?
The InChIKey is NIQPRQROZJVBLD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)20(24)22-15-10-11-16-17(13-15)19(23)25-18(16)12-9-14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,24)/b12-9+.
What are the key properties of 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide?
2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide has a molecular weight of 335.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-oxo-1-[(E)-2-phenylethenyl]-1H-2-benzofuran-5-yl]propanamide is sourced from PubChem (CID 138972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).