2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C28H26O12 — CID 5469976

IUPAC2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C28H26O12/c1-17(29)37-23-9-5-21(15-25(23)39-19(3)31)7-11-27(33)35-13-14-36-28(34)12-8-22-6-10-24(38-18(2)30)26(16-22)40-20(4)32/h5-12,15-16H,13-14H2,1-4H3/b11-7+,12-8+
InChIKeyQETYVBBQYZJOIU-MKICQXMISA-N
MW554.50 g/mol
LogP3.20
Rot. Bonds11

About 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 5469976) has the molecular formula C28H26O12 and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID5469976
Molecular FormulaC28H26O12
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Name2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C28H26O12/c1-17(29)37-23-9-5-21(15-25(23)39-19(3)31)7-11-27(33)35-13-14-36-28(34)12-8-22-6-10-24(38-18(2)30)26(16-22)40-20(4)32/h5-12,15-16H,13-14H2,1-4H3/b11-7+,12-8+
InChIKeyQETYVBBQYZJOIU-MKICQXMISA-N
XLogP3.20
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 5469976) is 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is QETYVBBQYZJOIU-MKICQXMISA-N. The full InChI is InChI=1S/C28H26O12/c1-17(29)37-23-9-5-21(15-25(23)39-19(3)31)7-11-27(33)35-13-14-36-28(34)12-8-22-6-10-24(38-18(2)30)26(16-22)40-20(4)32/h5-12,15-16H,13-14H2,1-4H3/b11-7+,12-8+.
What are the key properties of 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 554.50 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 5469976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).