N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide

C22H20N2O4 — CID 155374532

IUPACN-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide
SMILESCCCC(=O)N(C=O)c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-3-20(26)23(15-25)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)24-21(27)12-13-22(24)28/h4-13,15H,2-3,14H2,1H3
InChIKeyHNXYEKVDJLWZPP-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.00
Rot. Bonds7

About N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide

N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide (PubChem CID 155374532) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide.

Molecular Properties

Compound NameN-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide
PubChem CID155374532
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide
SMILESCCCC(=O)N(C=O)c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-3-20(26)23(15-25)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)24-21(27)12-13-22(24)28/h4-13,15H,2-3,14H2,1H3
InChIKeyHNXYEKVDJLWZPP-UHFFFAOYSA-N
XLogP3.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide?
The IUPAC name of N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide (CID 155374532) is N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide.
What is the SMILES notation for N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide?
The canonical SMILES for N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide is CCCC(=O)N(C=O)c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide?
The InChIKey is HNXYEKVDJLWZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-3-20(26)23(15-25)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)24-21(27)12-13-22(24)28/h4-13,15H,2-3,14H2,1H3.
What are the key properties of N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide?
N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide has a molecular weight of 376.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-N-formylbutanamide is sourced from PubChem (CID 155374532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).