benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate

C28H28O8 — CID 175023803

IUPACbenzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C/C(=O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1.O=C(O)c1ccccc1
InChIInChI=1S/C21H22O6.C7H6O2/c1-24-18-12-15(13-19(25-2)20(18)26-3)16(21(23)27-4)10-11-17(22)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6/h5-13,16H,1-4H3;1-5H,(H,8,9)/b11-10+;
InChIKeyYIUGACDZNIGWOR-ASTDGNLGSA-N
MW492.52 g/mol
LogP4.79
Rot. Bonds9

About benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate

benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate (PubChem CID 175023803) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate.

Molecular Properties

Compound Namebenzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate
PubChem CID175023803
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Namebenzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate
SMILESCOC(=O)C(/C=C/C(=O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1.O=C(O)c1ccccc1
InChIInChI=1S/C21H22O6.C7H6O2/c1-24-18-12-15(13-19(25-2)20(18)26-3)16(21(23)27-4)10-11-17(22)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6/h5-13,16H,1-4H3;1-5H,(H,8,9)/b11-10+;
InChIKeyYIUGACDZNIGWOR-ASTDGNLGSA-N
XLogP4.79
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate?
The IUPAC name of benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate (CID 175023803) is benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate.
What is the SMILES notation for benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate?
The canonical SMILES for benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate is COC(=O)C(/C=C/C(=O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate?
The InChIKey is YIUGACDZNIGWOR-ASTDGNLGSA-N. The full InChI is InChI=1S/C21H22O6.C7H6O2/c1-24-18-12-15(13-19(25-2)20(18)26-3)16(21(23)27-4)10-11-17(22)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6/h5-13,16H,1-4H3;1-5H,(H,8,9)/b11-10+;.
What are the key properties of benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate?
benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate has a molecular weight of 492.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methyl (E)-5-oxo-5-phenyl-2-(3,4,5-trimethoxyphenyl)pent-3-enoate is sourced from PubChem (CID 175023803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).