methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate

C20H20O7 — CID 7924255

IUPACmethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H20O7/c1-23-16-10-13(11-17(24-2)19(16)25-3)8-9-18(21)27-15-7-5-6-14(12-15)20(22)26-4/h5-12H,1-4H3/b9-8+
InChIKeyBAHJETAMOUIMJU-CMDGGOBGSA-N
MW372.37 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate

methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 7924255) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID7924255
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H20O7/c1-23-16-10-13(11-17(24-2)19(16)25-3)8-9-18(21)27-15-7-5-6-14(12-15)20(22)26-4/h5-12H,1-4H3/b9-8+
InChIKeyBAHJETAMOUIMJU-CMDGGOBGSA-N
XLogP3.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7757724
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 3-acetyloxybenzoate
CID 577969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate (CID 7924255) is methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate is COC(=O)c1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is BAHJETAMOUIMJU-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20O7/c1-23-16-10-13(11-17(24-2)19(16)25-3)8-9-18(21)27-15-7-5-6-14(12-15)20(22)26-4/h5-12H,1-4H3/b9-8+.
What are the key properties of methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate?
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 372.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 7924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).