4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

C24H29N3O3 — CID 55782526

IUPAC4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H29N3O3/c1-16-13-18-20(14-24(2,3)15-21(18)30-16)25-22(28)9-10-23(29)27-12-11-19(26-27)17-7-5-4-6-8-17/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,28)
InChIKeyDDILPVWAZWXSTJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.13
Rot. Bonds5

About 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (PubChem CID 55782526) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
PubChem CID55782526
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H29N3O3/c1-16-13-18-20(14-24(2,3)15-21(18)30-16)25-22(28)9-10-23(29)27-12-11-19(26-27)17-7-5-4-6-8-17/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,28)
InChIKeyDDILPVWAZWXSTJ-UHFFFAOYSA-N
XLogP4.13
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (CID 55782526) is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The canonical SMILES for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The InChIKey is DDILPVWAZWXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16-13-18-20(14-24(2,3)15-21(18)30-16)25-22(28)9-10-23(29)27-12-11-19(26-27)17-7-5-4-6-8-17/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,28).
What are the key properties of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide has a molecular weight of 407.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is sourced from PubChem (CID 55782526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).