4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

C23H21F2N3O4 — CID 152908998

IUPAC4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(/C=C/c2ccc(F)cc2F)c1O
InChIInChI=1S/C23H21F2N3O4/c1-14-18(23(32)28(27-14)11-3-6-21(29)30)13-26-20-5-2-4-16(22(20)31)8-7-15-9-10-17(24)12-19(15)25/h2,4-5,7-10,12-13,27,31H,3,6,11H2,1H3,(H,29,30)/b8-7+,26-13+
InChIKeyVVPNNNRXWHABRW-ZCKAXEINSA-N
MW441.43 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 152908998) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID152908998
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(/C=C/c2ccc(F)cc2F)c1O
InChIInChI=1S/C23H21F2N3O4/c1-14-18(23(32)28(27-14)11-3-6-21(29)30)13-26-20-5-2-4-16(22(20)31)8-7-15-9-10-17(24)12-19(15)25/h2,4-5,7-10,12-13,27,31H,3,6,11H2,1H3,(H,29,30)/b8-7+,26-13+
InChIKeyVVPNNNRXWHABRW-ZCKAXEINSA-N
XLogP4.25
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 152908998) is 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is Cc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(/C=C/c2ccc(F)cc2F)c1O.
What is the InChIKey of 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is VVPNNNRXWHABRW-ZCKAXEINSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-14-18(23(32)28(27-14)11-3-6-21(29)30)13-26-20-5-2-4-16(22(20)31)8-7-15-9-10-17(24)12-19(15)25/h2,4-5,7-10,12-13,27,31H,3,6,11H2,1H3,(H,29,30)/b8-7+,26-13+.
What are the key properties of 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 441.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 152908998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).