3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C33H33N3O12 — CID 122188676

IUPAC3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O
InChIInChI=1S/C33H33N3O12/c1-21(37)45-28-10-6-25(18-30(28)47-23(3)39)8-12-32(41)43-16-5-15-36-20-27(34-35-36)14-17-44-33(42)13-9-26-7-11-29(46-22(2)38)31(19-26)48-24(4)40/h6-13,18-20H,5,14-17H2,1-4H3/b12-8+,13-9+
InChIKeyMVKNBFLZWBYQET-QHKWOANTSA-N
MW663.64 g/mol
LogP3.43
Rot. Bonds15

About 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 122188676) has the molecular formula C33H33N3O12 and a molecular weight of 663.64 g/mol. Its IUPAC name is 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID122188676
Molecular FormulaC33H33N3O12
Molecular Weight663.64 g/mol
Exact Mass663.21
IUPAC Name3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O
InChIInChI=1S/C33H33N3O12/c1-21(37)45-28-10-6-25(18-30(28)47-23(3)39)8-12-32(41)43-16-5-15-36-20-27(34-35-36)14-17-44-33(42)13-9-26-7-11-29(46-22(2)38)31(19-26)48-24(4)40/h6-13,18-20H,5,14-17H2,1-4H3/b12-8+,13-9+
InChIKeyMVKNBFLZWBYQET-QHKWOANTSA-N
XLogP3.43
TPSA188.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 122188676) is 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O.
What is the InChIKey of 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is MVKNBFLZWBYQET-QHKWOANTSA-N. The full InChI is InChI=1S/C33H33N3O12/c1-21(37)45-28-10-6-25(18-30(28)47-23(3)39)8-12-32(41)43-16-5-15-36-20-27(34-35-36)14-17-44-33(42)13-9-26-7-11-29(46-22(2)38)31(19-26)48-24(4)40/h6-13,18-20H,5,14-17H2,1-4H3/b12-8+,13-9+.
What are the key properties of 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 663.64 g/mol, XLogP of 3.43, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 122188676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).