1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole

C17H19F2NO — CID 140974515

IUPAC1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole
SMILESC/C=C/Cn1ccc(COCc2cc(F)cc(F)c2)c1C
InChIInChI=1S/C17H19F2NO/c1-3-4-6-20-7-5-15(13(20)2)12-21-11-14-8-16(18)10-17(19)9-14/h3-5,7-10H,6,11-12H2,1-2H3/b4-3+
InChIKeyHSFHQKIIAAIHSO-ONEGZZNKSA-N
MW291.34 g/mol
LogP4.37
Rot. Bonds6

About 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole

1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole (PubChem CID 140974515) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole
PubChem CID140974515
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole
SMILESC/C=C/Cn1ccc(COCc2cc(F)cc(F)c2)c1C
InChIInChI=1S/C17H19F2NO/c1-3-4-6-20-7-5-15(13(20)2)12-21-11-14-8-16(18)10-17(19)9-14/h3-5,7-10H,6,11-12H2,1-2H3/b4-3+
InChIKeyHSFHQKIIAAIHSO-ONEGZZNKSA-N
XLogP4.37
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Doxylamine
CID 3162
1-ethyl-3-(4-isobutyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-indole
CID 3545527
3-(4,5-dihydro-1,3-oxazol-2-yl)-1-ethyl-1H-indole
CID 3427821
2-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 71541376
R-Doxylamine
CID 6852255
2-(2-(Phenylmethoxy)ethyl)pyridine
CID 95767
Doxylamine D5
CID 46781433
1-ethyl-3-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-indole
CID 3239675
2-(1-ethylindol-3-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 3424690
2-(1-Ethylindol-3-yl)-4-methyl-4,5-dihydro-1,3-oxazole
CID 3427820
1-Ethyl-3-[4-(propan-2-YL)-4,5-dihydro-1,3-oxazol-2-YL]-1H-indole
CID 3545526
2-[1-[(4-Fluorophenyl)methyl]pyrrol-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 6621798

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The IUPAC name of 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole (CID 140974515) is 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole is C/C=C/Cn1ccc(COCc2cc(F)cc(F)c2)c1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The InChIKey is HSFHQKIIAAIHSO-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-4-6-20-7-5-15(13(20)2)12-21-11-14-8-16(18)10-17(19)9-14/h3-5,7-10H,6,11-12H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole?
1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole has a molecular weight of 291.34 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole is sourced from PubChem (CID 140974515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).