(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-(furan-2-yl)-1H-pyrazol-3-yl)naphthalen-1-ol
CID 719865
2-[5-(2-Furyl)-1H-pyrazol-3-yl]phenol
CID 614686
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
CID 139507741
3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3159738
3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3160167
5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71460736
3-[5-(furan-2-yl)-3-phenyl-1H-pyrazol-4-yl]-1H-pyridazin-6-one
CID 135890953
2-[5-(2-Furyl)-1H-pyrazol-3-yl]-5-methylphenol
CID 617642
N'-(2-Furylmethylene)-3-(4-((4-methylbenzyl)oxy)PH)-1H-pyrazole-5-carbohydrazide
CID 6888444
3(2-Ethoxyphenyl)-N'-(1-(4-methylphenyl)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 9648576
3-(2-Ethoxyphenyl)-N'-[(1E)-1-(furan-2-YL)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 5403007
3-(furan-2-yl)-5-(4-methoxyphenyl)-1H-pyrazole, C~14~H~12~N~2~O~2~
CID 73053099

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).