3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid

C19H16O5 — CID 94132512

IUPAC3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O5/c20-18(21)9-10-23-15-7-5-13(6-8-15)11-14-12-24-17-4-2-1-3-16(17)19(14)22/h1-8,11H,9-10,12H2,(H,20,21)/b14-11-
InChIKeyVLOGDVMGMVHPGF-KAMYIIQDSA-N
MW324.33 g/mol
LogP3.20
Rot. Bonds5

About 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid

3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 94132512) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid
PubChem CID94132512
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1
InChIInChI=1S/C19H16O5/c20-18(21)9-10-23-15-7-5-13(6-8-15)11-14-12-24-17-4-2-1-3-16(17)19(14)22/h1-8,11H,9-10,12H2,(H,20,21)/b14-11-
InChIKeyVLOGDVMGMVHPGF-KAMYIIQDSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]chromen-4-one
CID 74603716
2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
CID 9030486
methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 2733028
2-[2-ethoxy-4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 2697354
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
CID 47046225
(3E)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one
CID 118734146

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid (CID 94132512) is 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1.
What is the InChIKey of 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is VLOGDVMGMVHPGF-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H16O5/c20-18(21)9-10-23-15-7-5-13(6-8-15)11-14-12-24-17-4-2-1-3-16(17)19(14)22/h1-8,11H,9-10,12H2,(H,20,21)/b14-11-.
What are the key properties of 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid?
3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 324.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 94132512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).