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

C23H28FNO3 — CID 146522778

IUPAC3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESC=c1c(C2CC(C)(C(=O)O)C2)c(C(C)(C)COC)n(-c2ccc(F)cc2)c1=C
InChIInChI=1S/C23H28FNO3/c1-14-15(2)25(18-9-7-17(24)8-10-18)20(22(3,4)13-28-6)19(14)16-11-23(5,12-16)21(26)27/h7-10,16H,1-2,11-13H2,3-6H3,(H,26,27)
InChIKeyNEXLIIGJDRXDRS-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.33
Rot. Bonds6

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

3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 146522778) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID146522778
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESC=c1c(C2CC(C)(C(=O)O)C2)c(C(C)(C)COC)n(-c2ccc(F)cc2)c1=C
InChIInChI=1S/C23H28FNO3/c1-14-15(2)25(18-9-7-17(24)8-10-18)20(22(3,4)13-28-6)19(14)16-11-23(5,12-16)21(26)27/h7-10,16H,1-2,11-13H2,3-6H3,(H,26,27)
InChIKeyNEXLIIGJDRXDRS-UHFFFAOYSA-N
XLogP3.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2,4,5,6,7,8-hexahydroquinoline-4-carboxylate
CID 54612746
3-[1-(4-Fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]propanoic acid
CID 146522780
3-[2-[1-(4-Fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5,6-dihydroindol-3-yl]ethylidene]-1-methylcyclobutane-1-carboxylic acid
CID 153564951
3-[1-(4-Fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5,6-dihydroindol-3-yl]propanoic acid
CID 153565091
2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid
CID 162236677
1-[(2-fluoro-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055557
1-[(2-fluoro-N-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 55055558
1-[(3-fluoro-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055701
1-[(3-fluoro-N-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 55055702
1-[(N-ethyl-3-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 62270317
1-[(N-ethyl-3-fluoroanilino)methyl]cyclopentane-1-carboxylic acid
CID 62270495
1-[(N-ethyl-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 62270498

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]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 146522778) is 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid is C=c1c(C2CC(C)(C(=O)O)C2)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]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is NEXLIIGJDRXDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-14-15(2)25(18-9-7-17(24)8-10-18)20(22(3,4)13-28-6)19(14)16-11-23(5,12-16)21(26)27/h7-10,16H,1-2,11-13H2,3-6H3,(H,26,27).
What are the key properties of 3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-4,5-dimethylidenepyrrol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 385.48 g/mol, XLogP of 3.33, 6 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]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).