hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C19H24N2O5 — CID 168557524

IUPAChexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C19H24N2O5/c1-2-3-4-5-12-26-19(25)14-6-8-15(9-7-14)20-16-13-17(23)21(10-11-22)18(16)24/h6-9,13,20,22H,2-5,10-12H2,1H3
InChIKeySSDPIMPQMYHQFS-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.08
Rot. Bonds10

About hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168557524) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168557524
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namehexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C19H24N2O5/c1-2-3-4-5-12-26-19(25)14-6-8-15(9-7-14)20-16-13-17(23)21(10-11-22)18(16)24/h6-9,13,20,22H,2-5,10-12H2,1H3
InChIKeySSDPIMPQMYHQFS-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2-(4-pentoxycarbonylanilino)benzoic acid
CID 44521001
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168557524) is hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is CCCCCCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1.
What is the InChIKey of hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is SSDPIMPQMYHQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-2-3-4-5-12-26-19(25)14-6-8-15(9-7-14)20-16-13-17(23)21(10-11-22)18(16)24/h6-9,13,20,22H,2-5,10-12H2,1H3.
What are the key properties of hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 360.41 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168557524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).