N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C24H26ClFN2O2 — CID 126698861

IUPACN-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCC/C=C(/CCNC(=O)C1CCN(c2ccccc2F)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C24H26ClFN2O2/c1-3-6-17(20-15-18(25)10-9-16(20)2)11-13-27-23(29)19-12-14-28(24(19)30)22-8-5-4-7-21(22)26/h4-10,15,19H,3,11-14H2,1-2H3,(H,27,29)/b17-6-
InChIKeyFRQLCPJFMYOBJN-FMQZQXMHSA-N
MW428.94 g/mol
LogP5.14
Rot. Bonds7

About N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 126698861) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID126698861
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC NameN-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCC/C=C(/CCNC(=O)C1CCN(c2ccccc2F)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C24H26ClFN2O2/c1-3-6-17(20-15-18(25)10-9-16(20)2)11-13-27-23(29)19-12-14-28(24(19)30)22-8-5-4-7-21(22)26/h4-10,15,19H,3,11-14H2,1-2H3,(H,27,29)/b17-6-
InChIKeyFRQLCPJFMYOBJN-FMQZQXMHSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 126698861) is N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is CC/C=C(/CCNC(=O)C1CCN(c2ccccc2F)C1=O)c1cc(Cl)ccc1C.
What is the InChIKey of N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is FRQLCPJFMYOBJN-FMQZQXMHSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-3-6-17(20-15-18(25)10-9-16(20)2)11-13-27-23(29)19-12-14-28(24(19)30)22-8-5-4-7-21(22)26/h4-10,15,19H,3,11-14H2,1-2H3,(H,27,29)/b17-6-.
What are the key properties of N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(5-chloro-2-methylphenyl)hex-3-enyl]-1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126698861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).