3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H29FN2O3 — CID 139480308

IUPAC3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCC2=C(c3cnn(C)c3)CCC(C)(F)C2)c1C
InChIInChI=1S/C23H29FN2O3/c1-15-16(2)21(7-5-17(15)6-8-22(27)28)29-14-18-11-23(3,24)10-9-20(18)19-12-25-26(4)13-19/h5,7,12-13H,6,8-11,14H2,1-4H3,(H,27,28)
InChIKeyUXNQIKRSQZQUIV-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.80
Rot. Bonds7

About 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 139480308) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID139480308
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCC2=C(c3cnn(C)c3)CCC(C)(F)C2)c1C
InChIInChI=1S/C23H29FN2O3/c1-15-16(2)21(7-5-17(15)6-8-22(27)28)29-14-18-11-23(3,24)10-9-20(18)19-12-25-26(4)13-19/h5,7,12-13H,6,8-11,14H2,1-4H3,(H,27,28)
InChIKeyUXNQIKRSQZQUIV-UHFFFAOYSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 139480308) is 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCC2=C(c3cnn(C)c3)CCC(C)(F)C2)c1C.
What is the InChIKey of 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is UXNQIKRSQZQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-15-16(2)21(7-5-17(15)6-8-22(27)28)29-14-18-11-23(3,24)10-9-20(18)19-12-25-26(4)13-19/h5,7,12-13H,6,8-11,14H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 400.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-fluoro-5-methyl-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 139480308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).