3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid

C20H24FNO3 — CID 146522780

IUPAC3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid
SMILESC=c1c(CCC(=O)O)c(C(C)(C)COC)n(-c2ccc(F)cc2)c1=C
InChIInChI=1S/C20H24FNO3/c1-13-14(2)22(16-8-6-15(21)7-9-16)19(20(3,4)12-25-5)17(13)10-11-18(23)24/h6-9H,1-2,10-12H2,3-5H3,(H,23,24)
InChIKeyYEWASKPEMBQWDN-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.38
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid

3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid (PubChem CID 146522780) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid
PubChem CID146522780
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid
SMILESC=c1c(CCC(=O)O)c(C(C)(C)COC)n(-c2ccc(F)cc2)c1=C
InChIInChI=1S/C20H24FNO3/c1-13-14(2)22(16-8-6-15(21)7-9-16)19(20(3,4)12-25-5)17(13)10-11-18(23)24/h6-9H,1-2,10-12H2,3-5H3,(H,23,24)
InChIKeyYEWASKPEMBQWDN-UHFFFAOYSA-N
XLogP2.38
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid (CID 146522780) is 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid is C=c1c(CCC(=O)O)c(C(C)(C)COC)n(-c2ccc(F)cc2)c1=C.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid?
The InChIKey is YEWASKPEMBQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-13-14(2)22(16-8-6-15(21)7-9-16)19(20(3,4)12-25-5)17(13)10-11-18(23)24/h6-9H,1-2,10-12H2,3-5H3,(H,23,24).
What are the key properties of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid?
3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid has a molecular weight of 345.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid is sourced from PubChem (CID 146522780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).