(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

C28H28N2O4 — CID 121269679

IUPAC(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)n[nH]c1C)CCC(=O)O
InChIInChI=1S/C28H28N2O4/c1-19(9-14-27(31)32)15-17-34-26-7-4-3-6-23(26)18-24-20(2)29-30-28(24)22-12-10-21(11-13-22)25-8-5-16-33-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)(H,31,32)/b19-15+
InChIKeyPMYDDALNNRJAMC-XDJHFCHBSA-N
MW456.54 g/mol
LogP6.43
Rot. Bonds10

About (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (PubChem CID 121269679) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
PubChem CID121269679
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)n[nH]c1C)CCC(=O)O
InChIInChI=1S/C28H28N2O4/c1-19(9-14-27(31)32)15-17-34-26-7-4-3-6-23(26)18-24-20(2)29-30-28(24)22-12-10-21(11-13-22)25-8-5-16-33-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)(H,31,32)/b19-15+
InChIKeyPMYDDALNNRJAMC-XDJHFCHBSA-N
XLogP6.43
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (CID 121269679) is (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)n[nH]c1C)CCC(=O)O.
What is the InChIKey of (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
The InChIKey is PMYDDALNNRJAMC-XDJHFCHBSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19(9-14-27(31)32)15-17-34-26-7-4-3-6-23(26)18-24-20(2)29-30-28(24)22-12-10-21(11-13-22)25-8-5-16-33-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)(H,31,32)/b19-15+.
What are the key properties of (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?
(E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid has a molecular weight of 456.54 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[[3-[4-(furan-2-yl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is sourced from PubChem (CID 121269679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).