methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate

C19H16O5 — CID 12533659

IUPACmethyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C(=O)CC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H16O5/c1-24-19(23)14-8-10-17(21)16(11-14)18(22)12-15(20)9-7-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3/b9-7+
InChIKeyIBJSHJADLVBFDA-VQHVLOKHSA-N
MW324.33 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate

methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate (PubChem CID 12533659) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate
PubChem CID12533659
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C(=O)CC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H16O5/c1-24-19(23)14-8-10-17(21)16(11-14)18(22)12-15(20)9-7-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3/b9-7+
InChIKeyIBJSHJADLVBFDA-VQHVLOKHSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
methyl 4-hydroxy-3-(5-phenylpenta-2,4-dienoyl)benzoate
CID 88788727
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
[(2-hydroxy-5-methoxycarbonylphenyl)-phenylmethylidene]azanium
CID 169143867
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276439
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate (CID 12533659) is methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate is COC(=O)c1ccc(O)c(C(=O)CC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate?
The InChIKey is IBJSHJADLVBFDA-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16O5/c1-24-19(23)14-8-10-17(21)16(11-14)18(22)12-15(20)9-7-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3/b9-7+.
What are the key properties of methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate?
methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate is sourced from PubChem (CID 12533659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).