5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one

C26H26FN3O2 — CID 70611912

IUPAC5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one
SMILESO=C(CCCN1CC=C(N2C(=O)C=C/C2=N\Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c27-22-10-8-21(9-11-22)24(31)7-4-16-29-17-14-23(15-18-29)30-25(12-13-26(30)32)28-19-20-5-2-1-3-6-20/h1-3,5-6,8-14H,4,7,15-19H2/b28-25+
InChIKeyWEVZAWUUMKQGFY-AZPGRJICSA-N
MW431.51 g/mol
LogP4.38
Rot. Bonds8

About 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one

5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one (PubChem CID 70611912) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one.

Molecular Properties

Compound Name5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one
PubChem CID70611912
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one
SMILESO=C(CCCN1CC=C(N2C(=O)C=C/C2=N\Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c27-22-10-8-21(9-11-22)24(31)7-4-16-29-17-14-23(15-18-29)30-25(12-13-26(30)32)28-19-20-5-2-1-3-6-20/h1-3,5-6,8-14H,4,7,15-19H2/b28-25+
InChIKeyWEVZAWUUMKQGFY-AZPGRJICSA-N
XLogP4.38
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one?
The IUPAC name of 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one (CID 70611912) is 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one.
What is the SMILES notation for 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one?
The canonical SMILES for 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one is O=C(CCCN1CC=C(N2C(=O)C=C/C2=N\Cc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one?
The InChIKey is WEVZAWUUMKQGFY-AZPGRJICSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-22-10-8-21(9-11-22)24(31)7-4-16-29-17-14-23(15-18-29)30-25(12-13-26(30)32)28-19-20-5-2-1-3-6-20/h1-3,5-6,8-14H,4,7,15-19H2/b28-25+.
What are the key properties of 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one?
5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one has a molecular weight of 431.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylimino-1-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrol-2-one is sourced from PubChem (CID 70611912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).