4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid

C13H17NO4 — CID 143233808

IUPAC4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid
SMILESCCCON=C(CC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-2-7-18-14-11(9-13(16)17)8-10-3-5-12(15)6-4-10/h3-6,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyHQPAPIXKHGRDSD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.19
Rot. Bonds7

About 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid

4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid (PubChem CID 143233808) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid
PubChem CID143233808
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid
SMILESCCCON=C(CC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-2-7-18-14-11(9-13(16)17)8-10-3-5-12(15)6-4-10/h3-6,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyHQPAPIXKHGRDSD-UHFFFAOYSA-N
XLogP2.19
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxyphenyl)-3-propoxyiminobutanoate
CID 143233804
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
CID 87893615
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
4-butylphenol;propanoic acid
CID 70308169
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
CID 66648835
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid?
The IUPAC name of 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid (CID 143233808) is 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid is CCCON=C(CC(=O)O)Cc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid?
The InChIKey is HQPAPIXKHGRDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-7-18-14-11(9-13(16)17)8-10-3-5-12(15)6-4-10/h3-6,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid?
4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid is sourced from PubChem (CID 143233808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).