2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid

C21H20O6 — CID 70399396

IUPAC2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid
SMILESCOC(=O)C(=C(C(=O)OC)c1ccccc1C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13(19(22)23)15-11-7-8-12-16(15)18(21(25)27-3)17(20(24)26-2)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,23)
InChIKeyKINIJDHZGYDOHS-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid

2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid (PubChem CID 70399396) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid
PubChem CID70399396
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid
SMILESCOC(=O)C(=C(C(=O)OC)c1ccccc1C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13(19(22)23)15-11-7-8-12-16(15)18(21(25)27-3)17(20(24)26-2)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,23)
InChIKeyKINIJDHZGYDOHS-UHFFFAOYSA-N
XLogP3.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-benzoylphenyl)butan-2-one
CID 69061840
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
methyl (Z)-3-(methoxycarbonylamino)-2,3-diphenylprop-2-enoate
CID 57388071
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
CID 68528667
2-[3-benzoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 54079814
3-(2-acetylphenyl)butan-2-one
CID 171562891
methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 10735231
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid (CID 70399396) is 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid is COC(=O)C(=C(C(=O)OC)c1ccccc1C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid?
The InChIKey is KINIJDHZGYDOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-13(19(22)23)15-11-7-8-12-16(15)18(21(25)27-3)17(20(24)26-2)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,23).
What are the key properties of 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid?
2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 70399396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).