methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H22O6 — CID 5388752

IUPACmethyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-22-15-8-6-13(7-9-15)10-16(20(21)26-5)14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,1-5H3/b16-10+
InChIKeyNIBDHUAZTRXCIS-MHWRWJLKSA-N
MW358.39 g/mol
LogP3.43
Rot. Bonds7

About methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate

methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 5388752) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID5388752
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-22-15-8-6-13(7-9-15)10-16(20(21)26-5)14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,1-5H3/b16-10+
InChIKeyNIBDHUAZTRXCIS-MHWRWJLKSA-N
XLogP3.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Tangeretin
CID 68077
Syringic Acid
CID 10742
Veratric Acid
CID 7121
Eugenyl benzoate
CID 62362
3,4,5-Trimethoxybenzoic Acid
CID 8357
Acetosyringone
CID 17198
Metochalcone
CID 6063342
3,4,5-Trimethoxycinnamic acid
CID 735755
Licochalcone B
CID 5318999
Pentamethylquercetin
CID 97332
(3,4-Dimethoxyphenyl)acetic acid
CID 7139
3,4,5-Trimethoxybenzaldehyde
CID 6858

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 5388752) is methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is NIBDHUAZTRXCIS-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H22O6/c1-22-15-8-6-13(7-9-15)10-16(20(21)26-5)14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,1-5H3/b16-10+.
What are the key properties of methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate?
methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5388752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).