[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate

C43H28O9 — CID 156891841

IUPAC[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C43H28O9/c44-36(35-24-23-34(49-40(45)30-13-5-1-6-14-30)28-38(35)51-42(47)32-17-9-3-10-18-32)25-21-29-22-26-37(50-41(46)31-15-7-2-8-16-31)39(27-29)52-43(48)33-19-11-4-12-20-33/h1-28H/b25-21+
InChIKeyUASKFMYQDQBCNK-NJNXFGOHSA-N
MW688.69 g/mol
LogP8.46
Rot. Bonds11

About [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate

[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate (PubChem CID 156891841) has the molecular formula C43H28O9 and a molecular weight of 688.69 g/mol. Its IUPAC name is [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
PubChem CID156891841
Molecular FormulaC43H28O9
Molecular Weight688.69 g/mol
Exact Mass688.17
IUPAC Name[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C43H28O9/c44-36(35-24-23-34(49-40(45)30-13-5-1-6-14-30)28-38(35)51-42(47)32-17-9-3-10-18-32)25-21-29-22-26-37(50-41(46)31-15-7-2-8-16-31)39(27-29)52-43(48)33-19-11-4-12-20-33/h1-28H/b25-21+
InChIKeyUASKFMYQDQBCNK-NJNXFGOHSA-N
XLogP8.46
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate (CID 156891841) is [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate is O=C(Oc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c2)c(OC(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate?
The InChIKey is UASKFMYQDQBCNK-NJNXFGOHSA-N. The full InChI is InChI=1S/C43H28O9/c44-36(35-24-23-34(49-40(45)30-13-5-1-6-14-30)28-38(35)51-42(47)32-17-9-3-10-18-32)25-21-29-22-26-37(50-41(46)31-15-7-2-8-16-31)39(27-29)52-43(48)33-19-11-4-12-20-33/h1-28H/b25-21+.
What are the key properties of [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate?
[3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate has a molecular weight of 688.69 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[(E)-3-(3,4-dibenzoyloxyphenyl)prop-2-enoyl]phenyl] benzoate is sourced from PubChem (CID 156891841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).