(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

C21H22O8 — CID 90287738

IUPAC(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2cc(OC)c(OC(C)=O)c(OC)c2)ccc1O
InChIInChI=1S/C21H22O8/c1-13(22)29-21-18(26-3)9-14(10-19(21)27-4)6-8-20(24)28-12-15-5-7-16(23)17(11-15)25-2/h5-11,23H,12H2,1-4H3/b8-6+
InChIKeyLKCBFCDPIIDLGC-SOFGYWHQSA-N
MW402.40 g/mol
LogP3.10
Rot. Bonds8

About (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 90287738) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID90287738
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2cc(OC)c(OC(C)=O)c(OC)c2)ccc1O
InChIInChI=1S/C21H22O8/c1-13(22)29-21-18(26-3)9-14(10-19(21)27-4)6-8-20(24)28-12-15-5-7-16(23)17(11-15)25-2/h5-11,23H,12H2,1-4H3/b8-6+
InChIKeyLKCBFCDPIIDLGC-SOFGYWHQSA-N
XLogP3.10
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287732
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399302
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 90287738) is (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(COC(=O)/C=C/c2cc(OC)c(OC(C)=O)c(OC)c2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LKCBFCDPIIDLGC-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H22O8/c1-13(22)29-21-18(26-3)9-14(10-19(21)27-4)6-8-20(24)28-12-15-5-7-16(23)17(11-15)25-2/h5-11,23H,12H2,1-4H3/b8-6+.
What are the key properties of (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90287738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).