2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid

C20H18O4 — CID 54553910

IUPAC2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
SMILESC=C(CCOc1ccc(C(=O)C=Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H18O4/c1-15(20(22)23)13-14-24-18-10-8-17(9-11-18)19(21)12-7-16-5-3-2-4-6-16/h2-12H,1,13-14H2,(H,22,23)
InChIKeyZLUYCHITNYJNDL-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.99
Rot. Bonds8

About 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid

2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid (PubChem CID 54553910) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
PubChem CID54553910
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
SMILESC=C(CCOc1ccc(C(=O)C=Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H18O4/c1-15(20(22)23)13-14-24-18-10-8-17(9-11-18)19(21)12-7-16-5-3-2-4-6-16/h2-12H,1,13-14H2,(H,22,23)
InChIKeyZLUYCHITNYJNDL-UHFFFAOYSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
3-phenyl-1-[4-[4-[4-[4-(3-phenylprop-2-enoyl)phenoxy]but-1-enoxy]but-3-enoxy]phenyl]prop-2-en-1-one
CID 70348291
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid?
The IUPAC name of 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid (CID 54553910) is 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid?
The canonical SMILES for 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid is C=C(CCOc1ccc(C(=O)C=Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid?
The InChIKey is ZLUYCHITNYJNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-15(20(22)23)13-14-24-18-10-8-17(9-11-18)19(21)12-7-16-5-3-2-4-6-16/h2-12H,1,13-14H2,(H,22,23).
What are the key properties of 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid?
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid is sourced from PubChem (CID 54553910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).