calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate

C21H20CaO4 — CID 71509046

IUPACcalcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
SMILESCOc1cc(/C=C/c2ccccc2)c(C(=O)[O-])c([O-])c1CC=C(C)C.[Ca+2]
InChIInChI=1S/C21H22O4.Ca/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15;/h4-11,13,22H,12H2,1-3H3,(H,23,24);/q;+2/p-2/b11-10+;
InChIKeyQHTRSTIIIQPBOZ-ASTDGNLGSA-L
MW376.47 g/mol
LogP2.43
Rot. Bonds6

About calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate

calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate (PubChem CID 71509046) has the molecular formula C21H20CaO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Namecalcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
PubChem CID71509046
Molecular FormulaC21H20CaO4
Molecular Weight376.47 g/mol
Exact Mass376.10
IUPAC Namecalcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
SMILESCOc1cc(/C=C/c2ccccc2)c(C(=O)[O-])c([O-])c1CC=C(C)C.[Ca+2]
InChIInChI=1S/C21H22O4.Ca/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15;/h4-11,13,22H,12H2,1-3H3,(H,23,24);/q;+2/p-2/b11-10+;
InChIKeyQHTRSTIIIQPBOZ-ASTDGNLGSA-L
XLogP2.43
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
2,4-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 18546439
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
CID 86345145

Frequently Asked Questions

What is the IUPAC name of calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate (CID 71509046) is calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate is COc1cc(/C=C/c2ccccc2)c(C(=O)[O-])c([O-])c1CC=C(C)C.[Ca+2].
What is the InChIKey of calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate?
The InChIKey is QHTRSTIIIQPBOZ-ASTDGNLGSA-L. The full InChI is InChI=1S/C21H22O4.Ca/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15;/h4-11,13,22H,12H2,1-3H3,(H,23,24);/q;+2/p-2/b11-10+;.
What are the key properties of calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate?
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate has a molecular weight of 376.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 71509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).