2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid

C18H18O4 — CID 90970881

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
SMILESCOc1cc(C=C(CCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C18H18O4/c1-22-17-12-14(8-10-16(17)19)11-15(18(20)21)9-7-13-5-3-2-4-6-13/h2-6,8,10-12,19H,7,9H2,1H3,(H,20,21)
InChIKeyGOXXGYJVGGLGKF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.50
Rot. Bonds6

About 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid

2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid (PubChem CID 90970881) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
PubChem CID90970881
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
SMILESCOc1cc(C=C(CCc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C18H18O4/c1-22-17-12-14(8-10-16(17)19)11-15(18(20)21)9-7-13-5-3-2-4-6-13/h2-6,8,10-12,19H,7,9H2,1H3,(H,20,21)
InChIKeyGOXXGYJVGGLGKF-UHFFFAOYSA-N
XLogP3.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
CID 162824736
(E)-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N'-bis(2-phenylethyl)prop-2-enehydrazide
CID 102432376
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
CID 163088271
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid (CID 90970881) is 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid is COc1cc(C=C(CCc2ccccc2)C(=O)O)ccc1O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid?
The InChIKey is GOXXGYJVGGLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-22-17-12-14(8-10-16(17)19)11-15(18(20)21)9-7-13-5-3-2-4-6-13/h2-6,8,10-12,19H,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid?
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 90970881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).