1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole

C17H19F2NO — CID 140974512

IUPAC1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole
SMILESC/C=C/Cn1ccc(COCc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H19F2NO/c1-3-4-8-20-9-7-14(13(20)2)11-21-12-15-5-6-16(18)10-17(15)19/h3-7,9-10H,8,11-12H2,1-2H3/b4-3+
InChIKeySALCMSHZZPAFHU-ONEGZZNKSA-N
MW291.34 g/mol
LogP4.37
Rot. Bonds6

About 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole

1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole (PubChem CID 140974512) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole
PubChem CID140974512
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole
SMILESC/C=C/Cn1ccc(COCc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H19F2NO/c1-3-4-8-20-9-7-14(13(20)2)11-21-12-15-5-6-16(18)10-17(15)19/h3-7,9-10H,8,11-12H2,1-2H3/b4-3+
InChIKeySALCMSHZZPAFHU-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

1-[(E)-but-2-enyl]-3-[(3,5-difluorophenyl)methoxymethyl]-2-methylpyrrole
CID 140974515
1-[(E)-but-2-enyl]-3-[(2,6-difluorophenyl)methoxymethyl]-2-methylpyrrole
CID 140974510
1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methoxymethyl]-2-methylpyrrole
CID 142758293
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
1-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 154453995
2-(but-2-enoxymethyl)-5-fluorobenzoic acid
CID 76994570
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
2,4-difluoro-1-[(E)-3-(4-methylphenyl)prop-2-enyl]benzene
CID 24762267
2-[(2,4-difluorophenyl)methoxy]-N-methylacetohydrazide
CID 116845352
(2,4-difluorophenyl)methyl nitrite
CID 174767305
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
3-[(2,4-difluorophenyl)methoxymethyl]piperidine;hydrochloride
CID 56831222

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The IUPAC name of 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole (CID 140974512) is 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole is C/C=C/Cn1ccc(COCc2ccc(F)cc2F)c1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole?
The InChIKey is SALCMSHZZPAFHU-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-4-8-20-9-7-14(13(20)2)11-21-12-15-5-6-16(18)10-17(15)19/h3-7,9-10H,8,11-12H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-3-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole?
1-[(E)-but-2-enyl]-3-[(2,4-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-[(2,4-difluorophenyl)methoxymethyl]-2-methylpyrrole is sourced from PubChem (CID 140974512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).