1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate

C33H28O8 — CID 15838007

IUPAC1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C33H28O8/c1-21(2)33(38)41-26(19-39-24-13-15-27(29(34)17-24)31(36)22-9-5-3-6-10-22)20-40-25-14-16-28(30(35)18-25)32(37)23-11-7-4-8-12-23/h3-18,26,34-35H,1,19-20H2,2H3
InChIKeyRXULRQCENNCUGC-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.51
Rot. Bonds12

About 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate

1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate (PubChem CID 15838007) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate
PubChem CID15838007
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C33H28O8/c1-21(2)33(38)41-26(19-39-24-13-15-27(29(34)17-24)31(36)22-9-5-3-6-10-22)20-40-25-14-16-28(30(35)18-25)32(37)23-11-7-4-8-12-23/h3-18,26,34-35H,1,19-20H2,2H3
InChIKeyRXULRQCENNCUGC-UHFFFAOYSA-N
XLogP5.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Genistein
CID 5280961
2-Hydroxy-4-methoxybenzophenone
CID 4632
Octabenzone
CID 15797
Apigenin
CID 5280443
Naringenin
CID 439246
Daidzein
CID 5281708
Chrysin
CID 5281607
Daidzin
CID 107971
Epigallocatechin Gallate
CID 65064
Puerarin
CID 5281807
Genistin
CID 5281377
Biochanin A
CID 5280373

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate (CID 15838007) is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is RXULRQCENNCUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O8/c1-21(2)33(38)41-26(19-39-24-13-15-27(29(34)17-24)31(36)22-9-5-3-6-10-22)20-40-25-14-16-28(30(35)18-25)32(37)23-11-7-4-8-12-23/h3-18,26,34-35H,1,19-20H2,2H3.
What are the key properties of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate?
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 552.58 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 15838007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).