methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate

C24H24O7 — CID 154076825

IUPACmethyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)OC)c1OC(=O)OC=O
InChIInChI=1S/C24H24O7/c1-16(2)10-13-19-20(28-3)14-18(12-11-17-8-6-5-7-9-17)21(23(26)29-4)22(19)31-24(27)30-15-25/h5-9,11-12,14-15H,1,10,13H2,2-4H3
InChIKeyVZMCGZQBNDYKGP-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.83
Rot. Bonds9

About methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate

methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate (PubChem CID 154076825) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
PubChem CID154076825
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)OC)c1OC(=O)OC=O
InChIInChI=1S/C24H24O7/c1-16(2)10-13-19-20(28-3)14-18(12-11-17-8-6-5-7-9-17)21(23(26)29-4)22(19)31-24(27)30-15-25/h5-9,11-12,14-15H,1,10,13H2,2-4H3
InChIKeyVZMCGZQBNDYKGP-UHFFFAOYSA-N
XLogP4.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate with MolForge

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Related Compounds

4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
CID 154074852
methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
CID 141383209
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate?
The IUPAC name of methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate (CID 154076825) is methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate.
What is the SMILES notation for methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate?
The canonical SMILES for methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate is C=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)OC)c1OC(=O)OC=O.
What is the InChIKey of methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate?
The InChIKey is VZMCGZQBNDYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-16(2)10-13-19-20(28-3)14-18(12-11-17-8-6-5-7-9-17)21(23(26)29-4)22(19)31-24(27)30-15-25/h5-9,11-12,14-15H,1,10,13H2,2-4H3.
What are the key properties of methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate?
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate has a molecular weight of 424.45 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate is sourced from PubChem (CID 154076825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).