4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid

C27H30FNO4 — CID 91367169

IUPAC4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCN1CCC(C2(OC(=O)C=CC(=O)O)c3c(-c4ccccc4)ccc(F)c3CC2(C)C)CC1
InChIInChI=1S/C27H30FNO4/c1-26(2)17-21-22(28)10-9-20(18-7-5-4-6-8-18)25(21)27(26,19-13-15-29(3)16-14-19)33-24(32)12-11-23(30)31/h4-12,19H,13-17H2,1-3H3,(H,30,31)
InChIKeyWMMQFDJEIMJADJ-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.80
Rot. Bonds5

About 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid

4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 91367169) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID91367169
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCN1CCC(C2(OC(=O)C=CC(=O)O)c3c(-c4ccccc4)ccc(F)c3CC2(C)C)CC1
InChIInChI=1S/C27H30FNO4/c1-26(2)17-21-22(28)10-9-20(18-7-5-4-6-8-18)25(21)27(26,19-13-15-29(3)16-14-19)33-24(32)12-11-23(30)31/h4-12,19H,13-17H2,1-3H3,(H,30,31)
InChIKeyWMMQFDJEIMJADJ-UHFFFAOYSA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid (CID 91367169) is 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid is CN1CCC(C2(OC(=O)C=CC(=O)O)c3c(-c4ccccc4)ccc(F)c3CC2(C)C)CC1.
What is the InChIKey of 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is WMMQFDJEIMJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-26(2)17-21-22(28)10-9-20(18-7-5-4-6-8-18)25(21)27(26,19-13-15-29(3)16-14-19)33-24(32)12-11-23(30)31/h4-12,19H,13-17H2,1-3H3,(H,30,31).
What are the key properties of 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 451.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-7-phenyl-3H-inden-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91367169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).