2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone

C30H45FN3O4+ — CID 91558430

IUPAC2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone
SMILESCCOC=CC1C[N+](C)(CC(=O)c2cc(CC)c(C)c(N3CCOCC3)c2)/C(=N/C)C1C(F)=C(C)OCC
InChIInChI=1S/C30H45FN3O4/c1-8-23-17-25(18-26(21(23)4)33-12-15-37-16-13-33)27(35)20-34(7)19-24(11-14-36-9-2)28(30(34)32-6)29(31)22(5)38-10-3/h11,14,17-18,24,28H,8-10,12-13,15-16,19-20H2,1-7H3/q+1/b14-11?,29-22?,32-30+
InChIKeyRIWDCWUFGISRDN-HZYCRMGASA-N
MW530.71 g/mol
LogP5.09
Rot. Bonds11

About 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone

2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone (PubChem CID 91558430) has the molecular formula C30H45FN3O4+ and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone
PubChem CID91558430
Molecular FormulaC30H45FN3O4+
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Name2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone
SMILESCCOC=CC1C[N+](C)(CC(=O)c2cc(CC)c(C)c(N3CCOCC3)c2)/C(=N/C)C1C(F)=C(C)OCC
InChIInChI=1S/C30H45FN3O4/c1-8-23-17-25(18-26(21(23)4)33-12-15-37-16-13-33)27(35)20-34(7)19-24(11-14-36-9-2)28(30(34)32-6)29(31)22(5)38-10-3/h11,14,17-18,24,28H,8-10,12-13,15-16,19-20H2,1-7H3/q+1/b14-11?,29-22?,32-30+
InChIKeyRIWDCWUFGISRDN-HZYCRMGASA-N
XLogP5.09
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 58074769
CID 58074769
CID 143227177
CID 143227177
CID 132544765
CID 132544765
CID 132544767
CID 132544767

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone?
The IUPAC name of 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone (CID 91558430) is 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone?
The canonical SMILES for 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone is CCOC=CC1C[N+](C)(CC(=O)c2cc(CC)c(C)c(N3CCOCC3)c2)/C(=N/C)C1C(F)=C(C)OCC.
What is the InChIKey of 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone?
The InChIKey is RIWDCWUFGISRDN-HZYCRMGASA-N. The full InChI is InChI=1S/C30H45FN3O4/c1-8-23-17-25(18-26(21(23)4)33-12-15-37-16-13-33)27(35)20-34(7)19-24(11-14-36-9-2)28(30(34)32-6)29(31)22(5)38-10-3/h11,14,17-18,24,28H,8-10,12-13,15-16,19-20H2,1-7H3/q+1/b14-11?,29-22?,32-30+.
What are the key properties of 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone?
2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 530.71 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 91558430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).