methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate

C27H28O10 — CID 129214516

IUPACmethyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate
SMILESCOC(=O)C(C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)C(=O)CCc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C27H28O10/c1-16(28)36-22-12-8-18(14-24(22)33-3)6-10-20(30)26(27(32)35-5)21(31)11-7-19-9-13-23(37-17(2)29)25(15-19)34-4/h6,8-10,12-15,26H,7,11H2,1-5H3/b10-6+
InChIKeyYTZPGTOAYKXBJK-UXBLZVDNSA-N
MW512.51 g/mol
LogP3.13
Rot. Bonds12

About methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate

methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate (PubChem CID 129214516) has the molecular formula C27H28O10 and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate
PubChem CID129214516
Molecular FormulaC27H28O10
Molecular Weight512.51 g/mol
Exact Mass512.17
IUPAC Namemethyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate
SMILESCOC(=O)C(C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)C(=O)CCc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C27H28O10/c1-16(28)36-22-12-8-18(14-24(22)33-3)6-10-20(30)26(27(32)35-5)21(31)11-7-19-9-13-23(37-17(2)29)25(15-19)34-4/h6,8-10,12-15,26H,7,11H2,1-5H3/b10-6+
InChIKeyYTZPGTOAYKXBJK-UXBLZVDNSA-N
XLogP3.13
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
CID 58348856
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate?
The IUPAC name of methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate (CID 129214516) is methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate.
What is the SMILES notation for methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate?
The canonical SMILES for methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate is COC(=O)C(C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)C(=O)CCc1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate?
The InChIKey is YTZPGTOAYKXBJK-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H28O10/c1-16(28)36-22-12-8-18(14-24(22)33-3)6-10-20(30)26(27(32)35-5)21(31)11-7-19-9-13-23(37-17(2)29)25(15-19)34-4/h6,8-10,12-15,26H,7,11H2,1-5H3/b10-6+.
What are the key properties of methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate?
methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate has a molecular weight of 512.51 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[3-(4-acetyloxy-3-methoxyphenyl)propanoyl]-3-oxopent-4-enoate is sourced from PubChem (CID 129214516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).