methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate

C20H17NO5 — CID 9208305

IUPACmethyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OC)cc(OC)c1OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17NO5/c1-4-5-15-10-16(19(22)25-3)11-17(24-2)18(15)26-20(23)14-8-6-13(12-21)7-9-14/h4,6-11H,1,5H2,2-3H3
InChIKeyZHAQKGOVJMGVMX-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.30
Rot. Bonds6

About methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate

methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate (PubChem CID 9208305) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate
PubChem CID9208305
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OC)cc(OC)c1OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17NO5/c1-4-5-15-10-16(19(22)25-3)11-17(24-2)18(15)26-20(23)14-8-6-13(12-21)7-9-14/h4,6-11H,1,5H2,2-3H3
InChIKeyZHAQKGOVJMGVMX-UHFFFAOYSA-N
XLogP3.30
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
CID 119123274
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 126072320
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
CID 43034629
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate?
The IUPAC name of methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate (CID 9208305) is methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate?
The canonical SMILES for methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OC)cc(OC)c1OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate?
The InChIKey is ZHAQKGOVJMGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-4-5-15-10-16(19(22)25-3)11-17(24-2)18(15)26-20(23)14-8-6-13(12-21)7-9-14/h4,6-11H,1,5H2,2-3H3.
What are the key properties of methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate?
methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanobenzoyl)oxy-3-methoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 9208305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).