1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole

C16H17F2NO — CID 140974522

IUPAC1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole
SMILESC=C(Cn1ccc(C)c1C)OCc1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO/c1-11-6-7-19(13(11)3)9-12(2)20-10-14-4-5-15(17)8-16(14)18/h4-8H,2,9-10H2,1,3H3
InChIKeyBJMJWVZOVUINOH-UHFFFAOYSA-N
MW277.31 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole

1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole (PubChem CID 140974522) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole.

Molecular Properties

Compound Name1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole
PubChem CID140974522
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole
SMILESC=C(Cn1ccc(C)c1C)OCc1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO/c1-11-6-7-19(13(11)3)9-12(2)20-10-14-4-5-15(17)8-16(14)18/h4-8H,2,9-10H2,1,3H3
InChIKeyBJMJWVZOVUINOH-UHFFFAOYSA-N
XLogP4.11
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole?
The IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole (CID 140974522) is 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole.
What is the SMILES notation for 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole?
The canonical SMILES for 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole is C=C(Cn1ccc(C)c1C)OCc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole?
The InChIKey is BJMJWVZOVUINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-11-6-7-19(13(11)3)9-12(2)20-10-14-4-5-15(17)8-16(14)18/h4-8H,2,9-10H2,1,3H3.
What are the key properties of 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole?
1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole has a molecular weight of 277.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-difluorophenyl)methoxy]prop-2-enyl]-2,3-dimethylpyrrole is sourced from PubChem (CID 140974522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).