N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide

C25H32FNO2 — CID 23114435

IUPACN-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C25H32FNO2/c1-14-15(2)23-20(16(3)22(14)27-19(28)13-24(4,5)6)21(25(7,8)29-23)17-9-11-18(26)12-10-17/h9-12,21H,13H2,1-8H3,(H,27,28)
InChIKeyIZGYCOGUDVPGDV-UHFFFAOYSA-N
MW397.53 g/mol
LogP6.43
Rot. Bonds3

About N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide

N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide (PubChem CID 23114435) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide
PubChem CID23114435
Molecular FormulaC25H32FNO2
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC NameN-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C25H32FNO2/c1-14-15(2)23-20(16(3)22(14)27-19(28)13-24(4,5)6)21(25(7,8)29-23)17-9-11-18(26)12-10-17/h9-12,21H,13H2,1-8H3,(H,27,28)
InChIKeyIZGYCOGUDVPGDV-UHFFFAOYSA-N
XLogP6.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide (CID 23114435) is N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide is Cc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)C(c1ccc(F)cc1)C(C)(C)O2.
What is the InChIKey of N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
The InChIKey is IZGYCOGUDVPGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO2/c1-14-15(2)23-20(16(3)22(14)27-19(28)13-24(4,5)6)21(25(7,8)29-23)17-9-11-18(26)12-10-17/h9-12,21H,13H2,1-8H3,(H,27,28).
What are the key properties of N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide?
N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide has a molecular weight of 397.53 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23114435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).