sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane

C24H30Br2ClN2NaO3 — CID 159953883

IUPACsodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane
SMILESC1CCOC1.O=C(CCCCl)Nc1ccc(Br)cc1.O=C1CCCN1c1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C10H11BrClNO.C10H10BrNO.C4H8O.Na.H/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12;11-8-3-5-9(6-4-8)12-7-1-2-10(12)13;1-2-4-5-3-1;;/h3-6H,1-2,7H2,(H,13,14);3-6H,1-2,7H2;1-4H2;;/q;;;+1;-1
InChIKeyWBWPNMDAOYDJNR-UHFFFAOYSA-N
MW612.77 g/mol
LogP3.90
Rot. Bonds5

About sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane

sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane (PubChem CID 159953883) has the molecular formula C24H30Br2ClN2NaO3 and a molecular weight of 612.77 g/mol. Its IUPAC name is sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane.

Molecular Properties

Compound Namesodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane
PubChem CID159953883
Molecular FormulaC24H30Br2ClN2NaO3
Molecular Weight612.77 g/mol
Exact Mass610.02
IUPAC Namesodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane
SMILESC1CCOC1.O=C(CCCCl)Nc1ccc(Br)cc1.O=C1CCCN1c1ccc(Br)cc1.[H-].[Na+]
InChIInChI=1S/C10H11BrClNO.C10H10BrNO.C4H8O.Na.H/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12;11-8-3-5-9(6-4-8)12-7-1-2-10(12)13;1-2-4-5-3-1;;/h3-6H,1-2,7H2,(H,13,14);3-6H,1-2,7H2;1-4H2;;/q;;;+1;-1
InChIKeyWBWPNMDAOYDJNR-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]propyl]benzamide
CID 27838036
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161
5-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 43347098
2-(2-bromophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8603256
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
3-(2,3-dichlorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 38924388
[3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]propyl] pyrrolidine-1-carbodithioate
CID 8694503
2-morpholin-2-yl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 119688497
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 55741827
4-chloro-N-[4-(1,3-dioxolan-2-yl)phenyl]butanamide
CID 106909816
3-[benzyl(methyl)amino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 17397146
N-[3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]propyl]furan-2-carboxamide
CID 27838033

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane?
The IUPAC name of sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane (CID 159953883) is sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane.
What is the SMILES notation for sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane?
The canonical SMILES for sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane is C1CCOC1.O=C(CCCCl)Nc1ccc(Br)cc1.O=C1CCCN1c1ccc(Br)cc1.[H-].[Na+].
What is the InChIKey of sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane?
The InChIKey is WBWPNMDAOYDJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO.C10H10BrNO.C4H8O.Na.H/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12;11-8-3-5-9(6-4-8)12-7-1-2-10(12)13;1-2-4-5-3-1;;/h3-6H,1-2,7H2,(H,13,14);3-6H,1-2,7H2;1-4H2;;/q;;;+1;-1.
What are the key properties of sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane?
sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane has a molecular weight of 612.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(4-bromophenyl)-4-chlorobutanamide;1-(4-bromophenyl)pyrrolidin-2-one;hydride;oxolane is sourced from PubChem (CID 159953883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).