5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

C18H24FN3O3 — CID 170735546

IUPAC5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESC=C(F)/C=C\C(=C/C)C(C)Oc1cc(C(=O)NCC)[nH]c1C(=O)NC
InChIInChI=1S/C18H24FN3O3/c1-6-13(9-8-11(3)19)12(4)25-15-10-14(17(23)21-7-2)22-16(15)18(24)20-5/h6,8-10,12,22H,3,7H2,1-2,4-5H3,(H,20,24)(H,21,23)/b9-8-,13-6+
InChIKeyIDPUSVYUGXSVKL-GFBXJKNCSA-N
MW349.41 g/mol
LogP2.88
Rot. Bonds8

About 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735546) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735546
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESC=C(F)/C=C\C(=C/C)C(C)Oc1cc(C(=O)NCC)[nH]c1C(=O)NC
InChIInChI=1S/C18H24FN3O3/c1-6-13(9-8-11(3)19)12(4)25-15-10-14(17(23)21-7-2)22-16(15)18(24)20-5/h6,8-10,12,22H,3,7H2,1-2,4-5H3,(H,20,24)(H,21,23)/b9-8-,13-6+
InChIKeyIDPUSVYUGXSVKL-GFBXJKNCSA-N
XLogP2.88
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
5-N-ethyl-2-N-methyl-3-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735686
5-N-ethyl-2-N-methyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735599
5-N-ethyl-2-N-methyl-3-[1-(4-methyl-2-phosphanylphenyl)ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174179272
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483
5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide
CID 170735403
3-[(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735492
3-[2-(2-chlorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 174173722
3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735628
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608

Frequently Asked Questions

What is the IUPAC name of 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (CID 170735546) is 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is C=C(F)/C=C\C(=C/C)C(C)Oc1cc(C(=O)NCC)[nH]c1C(=O)NC.
What is the InChIKey of 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is IDPUSVYUGXSVKL-GFBXJKNCSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-6-13(9-8-11(3)19)12(4)25-15-10-14(17(23)21-7-2)22-16(15)18(24)20-5/h6,8-10,12,22H,3,7H2,1-2,4-5H3,(H,20,24)(H,21,23)/b9-8-,13-6+.
What are the key properties of 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 349.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).