3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid

C25H29N3O4 — CID 152521290

IUPAC3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESCCON=C(C)C(Cc1ccc(OCCc2cc(C)n(-c3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-4-32-27-19(3)24(25(29)30)17-20-10-12-23(13-11-20)31-15-14-21-16-18(2)28(26-21)22-8-6-5-7-9-22/h5-13,16,24H,4,14-15,17H2,1-3H3,(H,29,30)
InChIKeyYHOQLFDUDOVQAG-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.46
Rot. Bonds11

About 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid

3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 152521290) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid
PubChem CID152521290
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid
SMILESCCON=C(C)C(Cc1ccc(OCCc2cc(C)n(-c3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-4-32-27-19(3)24(25(29)30)17-20-10-12-23(13-11-20)31-15-14-21-16-18(2)28(26-21)22-8-6-5-7-9-22/h5-13,16,24H,4,14-15,17H2,1-3H3,(H,29,30)
InChIKeyYHOQLFDUDOVQAG-UHFFFAOYSA-N
XLogP4.46
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.46
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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Related Compounds

(3E)-2-[[4-[(5-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl]-3-phenylmethoxyiminobutanoic acid
CID 11420299
2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 143039900
3-butoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
CID 74438331
2-[[4-[[1-(4-ethylphenyl)pyrazol-4-yl]methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methoxyimino]butanoic acid
CID 151043931
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
3,5-dimethyl-1-[4-[(4-phenylphenoxy)methyl]phenyl]pyrazole
CID 8003571
N'-[2-(4-ethoxyphenoxy)propanoyl]-5-methyl-1-phenylpyrazole-3-carbohydrazide
CID 55755097
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55760014

Frequently Asked Questions

What is the IUPAC name of 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid (CID 152521290) is 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid is CCON=C(C)C(Cc1ccc(OCCc2cc(C)n(-c3ccccc3)n2)cc1)C(=O)O.
What is the InChIKey of 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is YHOQLFDUDOVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-32-27-19(3)24(25(29)30)17-20-10-12-23(13-11-20)31-15-14-21-16-18(2)28(26-21)22-8-6-5-7-9-22/h5-13,16,24H,4,14-15,17H2,1-3H3,(H,29,30).
What are the key properties of 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid?
3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 435.52 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyimino-2-[[4-[2-(5-methyl-1-phenylpyrazol-3-yl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 152521290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).