2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid

C30H30FN3O4 — CID 151043931

IUPAC2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
SMILESCCc1ccc(-n2cc(COc3ccc(CC(C(=O)O)C(C)=NOCc4ccc(F)cc4)cc3)cn2)cc1
InChIInChI=1S/C30H30FN3O4/c1-3-22-6-12-27(13-7-22)34-18-25(17-32-34)19-37-28-14-8-23(9-15-28)16-29(30(35)36)21(2)33-38-20-24-4-10-26(31)11-5-24/h4-15,17-18,29H,3,16,19-20H2,1-2H3,(H,35,36)
InChIKeyMCRBREYIHLLDMW-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.99
Rot. Bonds12

About 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid

2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid (PubChem CID 151043931) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
PubChem CID151043931
Molecular FormulaC30H30FN3O4
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC Name2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
SMILESCCc1ccc(-n2cc(COc3ccc(CC(C(=O)O)C(C)=NOCc4ccc(F)cc4)cc3)cn2)cc1
InChIInChI=1S/C30H30FN3O4/c1-3-22-6-12-27(13-7-22)34-18-25(17-32-34)19-37-28-14-8-23(9-15-28)16-29(30(35)36)21(2)33-38-20-24-4-10-26(31)11-5-24/h4-15,17-18,29H,3,16,19-20H2,1-2H3,(H,35,36)
InChIKeyMCRBREYIHLLDMW-UHFFFAOYSA-N
XLogP5.99
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid?
The IUPAC name of 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid (CID 151043931) is 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid.
What is the SMILES notation for 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid?
The canonical SMILES for 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid is CCc1ccc(-n2cc(COc3ccc(CC(C(=O)O)C(C)=NOCc4ccc(F)cc4)cc3)cn2)cc1.
What is the InChIKey of 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid?
The InChIKey is MCRBREYIHLLDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-3-22-6-12-27(13-7-22)34-18-25(17-32-34)19-37-28-14-8-23(9-15-28)16-29(30(35)36)21(2)33-38-20-24-4-10-26(31)11-5-24/h4-15,17-18,29H,3,16,19-20H2,1-2H3,(H,35,36).
What are the key properties of 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid?
2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid has a molecular weight of 515.59 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid is sourced from PubChem (CID 151043931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).