2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid

C19H16O5 — CID 6479000

IUPAC2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OC/C=C/c2ccccc2)c1
InChIInChI=1S/C19H16O5/c20-17(13-18(21)19(22)23)15-9-4-10-16(12-15)24-11-5-8-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,23)/b8-5+
InChIKeySQERWKNZDAECCS-VMPITWQZSA-N
MW324.33 g/mol
LogP3.01
Rot. Bonds8

About 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid

2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid (PubChem CID 6479000) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
PubChem CID6479000
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OC/C=C/c2ccccc2)c1
InChIInChI=1S/C19H16O5/c20-17(13-18(21)19(22)23)15-9-4-10-16(12-15)24-11-5-8-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,23)/b8-5+
InChIKeySQERWKNZDAECCS-VMPITWQZSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 510635
2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
CID 510734
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
[3-[(E)-3-phenylprop-2-enoxy]phenyl]boronic acid
CID 43327904
1-[(E)-3-phenylprop-2-enoxy]-3-(trifluoromethoxy)benzene
CID 135029746
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
(Z)-N-(3-acetylphenyl)-2-cyano-3-[3-[(E)-3-phenylprop-2-enoxy]phenyl]prop-2-enamide
CID 17277145
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
CID 165145784
4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid
CID 22613191

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid (CID 6479000) is 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(OC/C=C/c2ccccc2)c1.
What is the InChIKey of 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid?
The InChIKey is SQERWKNZDAECCS-VMPITWQZSA-N. The full InChI is InChI=1S/C19H16O5/c20-17(13-18(21)19(22)23)15-9-4-10-16(12-15)24-11-5-8-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,23)/b8-5+.
What are the key properties of 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid?
2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid is sourced from PubChem (CID 6479000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).