2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C20H24N2O4 — CID 167944830

IUPAC2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCc1nn(C(C)(C)C)cc1C(=O)/C=C/c1cccc(OC(C)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-13-17(12-22(21-13)20(3,4)5)18(23)10-9-15-7-6-8-16(11-15)26-14(2)19(24)25/h6-12,14H,1-5H3,(H,24,25)/b10-9+
InChIKeyOZUHHWJUZJUWMN-MDZDMXLPSA-N
MW356.42 g/mol
LogP3.69
Rot. Bonds6

About 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 167944830) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID167944830
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCc1nn(C(C)(C)C)cc1C(=O)/C=C/c1cccc(OC(C)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-13-17(12-22(21-13)20(3,4)5)18(23)10-9-15-7-6-8-16(11-15)26-14(2)19(24)25/h6-12,14H,1-5H3,(H,24,25)/b10-9+
InChIKeyOZUHHWJUZJUWMN-MDZDMXLPSA-N
XLogP3.69
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
CID 71870866
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19565627
2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495229
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042140
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464267
3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 77042119
(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19569184

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 167944830) is 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is Cc1nn(C(C)(C)C)cc1C(=O)/C=C/c1cccc(OC(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is OZUHHWJUZJUWMN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-17(12-22(21-13)20(3,4)5)18(23)10-9-15-7-6-8-16(11-15)26-14(2)19(24)25/h6-12,14H,1-5H3,(H,24,25)/b10-9+.
What are the key properties of 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 167944830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).